3D Mol Similar

4-Nitrobenzyl alcohol

: Iupac Name：(4-nitrophenyl)methanol; CAS No.: 619-73-8; Molecular Weight：153.13500; Modify Date.: 2022-11-29 06:42; Introduction:
4-Nitrobenzyl alcohol, with the chemical formula C7H7NO3 and CAS registry number 619-73-8, is a compound notable for its aromatic properties and functional group composition, is a potential building block in the synthesis of various pharmaceuticals. This pale yellow solid, also known as p-Nitrobenzyl alcohol, features a nitro group attached to the benzene ring along with a hydroxyl group. It is utilized in various chemical reactions, including as a precursor in the synthesis of pharmaceuticals, dyes, and fragrances. Additionally, 4-Nitrobenzyl alcohol serves as a protecting group in organic synthesis, safeguarding sensitive functional groups during transformations. Its applications span across industries, from research laboratories to manufacturing facilities, owing to its versatility and compatibility with numerous synthetic processes.
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1. Names and Identifiers

: 1.1 Name; 4-Nitrobenzyl alcohol; 1.2 Synonyms; (4-Nitrophenyl)methanol 1-(Hydroxymethyl)-4-nitrobenzene 4-(Hydroxymethyl)nitrobenzene 4-06-00-02611 (Beilstein Handbook Reference) 4-Nitrobenaylalcohol 4-Nitrobenzenemethanol 4-Nitrobenzyl alcoh 4-nitro-benzyl alcohol 4-NITROPHENYLCARBINOL Benzenemethanol, 4-nitro- Benzyl alcohol, p-nitro- EINECS 210-611-6 MFCD00007376 Nitrobenzyl alcohol NSC 5389 p-(Hydroxymethyl)nitrobenzene p-Nitrobenzyl alcohol p-nitro-benzylalcoho p-nitrobenzyl-alcohol p-Nitrophenylmethanol RARECHEM AL BD 0193 WNR D1Q; View all

1.3 CAS No.: 619-73-8

1.4 CID: 69275

1.5 EINECS(EC#): 210-611-6

1.6 Molecular Formula: C7H7NO3 (isomer)

1.7 Inchi: InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2

1.8 InChIkey: JKTYGPATCNUWKN-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=CC=C1CO)[N+](=O)[O-]

1.10 Isomers Smiles: C1=CC(=CC=C1CO)[N+](=O)[O-]

2. Properties

2.1 Density: 1.33g/cm3

2.1 Melting point: 92-94°C(lit.)

2.1 Boiling point: 185°C12mm Hg(lit.)

2.1 Refractive index: 1.597

2.1 Flash Point: 180 °C

2.1 Precise Quality: 153.04300

2.1 PSA: 66.05000

2.1 logP: 1.61030

2.1 Solubility: 2g/l

2.2 Appearance: Light yellow to yellow powder.

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: white to light yellow crystal powde

2.5 Color/Form: Yellow

2.6 pKa: 13.61±0.10(Predicted)

2.7 Water Solubility: Soluble in water (2 mg/ml at 20°C).

2.8 Stability: Stable under normal temperatures and pressures.

2.9 StorageTemp: Store at RT.

3. Use and Manufacturing

3.1 Definition: ChEBI: A member of the class of benzyl alcohols that is benzyl alcohol substituted at the para-position by a nitro group.

3.2 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 33 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 2 of 33 companies. For more detailed information, please visit ECHA C&L website

Of the 5 notification(s) provided by 31 of 33 companies with hazard statement code(s):

H302 (90.32%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (16.13%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (16.13%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (12.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501; View all

3.3 Purification Methods: Crystallise the alcohol from EtOH and sublime it in vacuo. Purity should be at least 99.5%. Sublimed samples should be stored in the dark over anhydrous CaSO4 (Drierite). If the IR contains OH bands, then the sample should be resublimed before use. [Mohammed & Kosower J Am Chem Soc 93 2709 1979, Beilstein 6 IV 2611.] 4-Nitrobenzyl alcohol Preparation Products And Raw materials Raw materials

3.4 Usage: 4-Nitrobenzenemethanol is a potential building block in the synthesis of various pharmaceuticals.

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xi; C; F

4.1 Signal Word: Warning

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S22-S24/25-S36/37/39-S26

4.1 Hazard Declaration: H302

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501

4.1 WGK Germany: 3

4.1 RTECS: DP0657100

4.1 Safety: The Hazard Codes of? (4-Nitrophenyl)methanol (CAS NO.619-73-8):?Xi,?C,?F
The Risk Statements information of? (4-Nitrophenyl)methanol (CAS NO.619-73-8):
11:? Highly Flammable?
34:? Causes burns
36/37/38:? Irritating to eyes, respiratory system and skin?
The Safety Statements information of? (4-Nitrophenyl)methanol (CAS NO.619-73-8):
16:? Keep away from sources of ignition - No smoking
22:? Do not breathe dust?
26:? In case of contact with eyes, rinse immediately with plenty of water and seek medical advice?
45:? In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)?
24/25:? Avoid contact with skin and eyes?
36/37/39:? Wear suitable protective clothing, gloves and eye/face protection
WGK Germany: 3
RTECS: DP0657100
F: 8
Hazard Note: Irritant
HS Code: 29062900; View all

4.2 Specification: ?(4-Nitrophenyl)methanol , with CAS number of 619-73-8, can be called (4-Nitrophenyl)methanol ; 4-Nitrobenzenemethanol ; 4-Nitrobenzyl alcohol ; p-(Hydroxymethyl)nitrobenzene ; p-Nitrobenzyl alcohol .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

619-73-8Total: 120 Synthesis Route

62-23-7 285 Suppliers

619-73-8 263 Suppliers

Literatures:
Zhang, Jianghua; Gao, Xinqin; Zhang, Chengyi; Ma, Jianfei; Zhao, Defeng Synthetic Communications, 2009 , vol. 39, # 9 p. 1640 - 1654
Yield: ~99%

99-77-4 72 Suppliers

619-73-8 263 Suppliers

Literatures:
Zhang, Jianghua; Gao, Xinqin; Zhang, Chengyi; Ma, Jianfei; Zhao, Defeng Synthetic Communications, 2009 , vol. 39, # 9 p. 1640 - 1654
Yield: ~92%

99-99-0 60 Suppliers

619-73-8 263 Suppliers

Literatures:
Rudenko, A. P.; Korovina, N. S.; Aver'yanov, S. F. Russian Journal of Organic Chemistry, 1995 , vol. 31, # 8 p. 1077 - 1083 Zhurnal Organicheskoi Khimii, 1995 , vol. 31, # 8 p. 1184 - 1190
Yield: ~29%

View all

8. Precursor and Product

precursor:

100-51-6

122-04-3

555-16-8

62-23-7

619-80-7

619-50-1

619-90-9

99-99-0

99-77-4

104-03-0

product :

555-16-8

106-49-0

101-53-1

582-69-4

623-04-1

2609-49-6

3145-86-6

7497-60-1

3764-36-1

6425-46-3

4836-66-2

729-13-5

1610-26-0

3481-11-6

4596-53-6

1129-37-9

619-80-7

619-90-9

937-31-5

556-18-3

619-72-7

7501-91-9

7409-30-5

View all

9. Other Information

9.0 Usage: 4-nitrobenzyl alcohol is used as the sole source of carbon and nitrogen to study the pathway for the catabolism of 4-nitrotoluene by Pseudomonas.

9.1 Manufacturing Info: Benzenemethanol, 4-nitro-: ACTIVE

10. Computational chemical data

Molecular Weight: 153.13500g/mol
Molecular Formula: C₇H₇NO₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 153.042593085
Monoisotopic Mass: 153.042593085
Complexity: 135
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 66
Heavy Atom Count: 11
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAADAihmAIwwIAQQgCBAiRCQwCCAAAgAgAoiAAAbIoINiKAkZGAcABkwAEI2AeQ0CEOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

11. Question & Answer

What is the synthesis route of 4-Nitrobenzyl alcohol? Jun 24 2023
Introduction Due to its good thermal stability, photoactivity, and biological activity, 4-Nitrobenzyl alcohol has attracted wide attention. It is also used as an intermediate in the synthesis of organ..
What are the physical and chemical properties of 4-Nitrobenzyl alcohol? May 31 2022
Many pharmaceutical and pesticide intermediates contain 4-Nitrobenzyl alcohol as their main component. The molecular formula of this component is C7H7NO3, with a vapor pressure of 0.0±0.7mmHg at 25°C,..

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4-Nitrobenzyl alcohol