3D Mol Similar

5-Methyl-2-nitrophenol

: Iupac Name：5-methyl-2-nitrophenol; CAS No.: 700-38-9; Molecular Weight：153.137; Modify Date.: 2022-11-29 03:06; Introduction:
5-Methyl-2-nitrophenol, with the chemical formula C7H7NO3 and CAS registry number 700-38-9, is a compound known for its applications in various industries. This yellow crystalline solid is characterized by its methyl and nitro functional groups attached to a phenol ring. It is commonly used as a precursor in the synthesis of pharmaceuticals, dyes, and agrochemicals. 5-Methyl-2-nitrophenol is also used as a reagent in organic chemistry reactions, providing a versatile platform for the introduction of methyl and nitro moieties into different molecules. It is important to handle this compound with care, as it is toxic and may cause skin and eye irritation. Overall, 5-Methyl-2-nitrophenol plays a significant role in the development of various chemical processes and products.
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1. Names and Identifiers

: 1.1 Name; 5-Methyl-2-nitrophenol; 1.2 Synonyms; 2-Hydroxy-4-methyl-1-nitrobenzene 2-Nitro-5-methylphenol 3-HYDROXY-4-NITROTOLUENE 3-METHYL-6-NITROPHENOL 5-methyl-2-nitro-pheno 5-Methyl-2-nitrophenol 5-Methyl-2-nitrophenol (3-6) 6-Nitro-3-methylphenol 6-nitro-m-creso 6-Nitro-m-cresol m-Cresol, 6-nitro- NSC 3142 Phenol, 5-methyl-2-nitro- phenol,5-methyl-2-nitro-; View all

1.3 CAS No.: 700-38-9

1.4 CID: 12788

1.5 EINECS(EC#): 211-843-0

1.6 Molecular Formula: C7H7NO3 (isomer)

1.7 Inchi: InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3

1.8 InChIkey: NQXUSSVLFOBRSE-UHFFFAOYSA-N

1.9 Canonical Smiles: CC1=CC(=C(C=C1)[N+](=O)[O-])O

1.10 Isomers Smiles: CC1=CC(=C(C=C1)[N+](=O)[O-])O

2. Properties

2.1 Density: 1.32

2.1 Melting point: 53-56℃

2.1 Boiling point: 109℃

2.1 Refractive index: 1.5744 (estimate)

2.1 Flash Point: 109℃

2.1 Precise Quality: 153.04300

2.1 PSA: 66.05000

2.1 logP: 2.13200

2.1 Appearance: Yellow to green crystals or chunks.

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: YELLOW TO GREENISH CRYSTALLINE CHUNKS 5-Methyl-2-nitrophenolSupplier

2.4 Color/Form: Yellow to greenish

2.5 pKa: pK1:7.41 (25°C,μ=0.1)

2.6 Water Solubility: 0.00 M

2.7 Stability: Stable at room temperature in closed containers under normal storage and handling conditions.

2.8 StorageTemp: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 27 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H302 (14.81%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (11.11%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (11.11%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H335 (96.3%): 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+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501; View all

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26

4.1 Packing Group: III

4.1 Hazard Class: 6.1

4.1 Hazard Declaration: H315-H319-H335

4.1 RIDADR: 2446

4.1 Caution Statement: P261-P305 + P351 + P338

4.1 WGK Germany: 3

4.1 RTECS: SM1130950

4.1 Safety: Safety Information of Phenol,5-methyl-2-nitro- (CAS No. 700-38-9):
Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
RIDADR: 2446
WGK Germany: 3
RTECS: SM1130950
F: 10
HazardClass: 6.1
PackingGroup: III
HS Code: 29089000

4.2 Specification: Phenol,5-methyl-2-nitro- with cas registry number of 700-38-9 is also called 5-Methyl-2-nitrophenol ; 6-Nitro-m-cresol ; AI3-19031 ; NSC 3142 ; m-Cresol, 6-nitro- .

4.3 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD	intraperitoneal	> 500mg/kg (500mg/kg)		"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 55, 1954.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Mass

7. Synthesis Route

700-38-9Total: 34 Synthesis Route

50-85-1 113 Suppliers

700-38-9 66 Suppliers

Literatures:
Recueil des Travaux Chimiques des Pays-Bas, , vol. 45, p. 846
Yield: null

89-83-8 278 Suppliers

700-38-9 66 Suppliers

Literatures:
Justus Liebigs Annalen der Chemie, , vol. 259, p. 214
Yield: null

99-87-6 56 Suppliers

700-38-9 66 Suppliers

99-99-0 60 Suppliers

121-14-2

Literatures:
Manglik, Ajay K.; Moodie, Roy B.; Schofield, Kenneth; Tobin, Geoffrey D.; Coombes, Robert G.; Hadjigeorgiu, Panicos Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1980 , p. 1606 - 1616
Yield: null

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8. Precursor and Product

precursor:

591-09-3

24542-06-1

563-04-2

89-83-8

108-39-4

4920-77-8

38512-82-2

99-87-6

2835-98-5

71-43-2

62351-45-5

50-85-1

89586-12-9

89586-13-0

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product :

15969-09-2

63762-81-2

63762-80-1

4619-74-3

5081-36-7

578-46-1

2835-98-5

4532-33-6

39549-27-4

63762-79-8

13321-76-1

14847-51-9

63762-78-7

39538-68-6

7147-89-9

65081-42-7

73368-41-9

452-86-8

96331-95-2

616-73-9

62351-45-5

95-84-1

619-14-7

23385-54-8

23145-65-5

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9. Other Information

9.0 Henrys Law Constant: 1.28e-05 atm-m3/mole

10. Computational chemical data

Molecular Weight: 153.137g/mol
Molecular Formula: C₇H₇NO₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 153.042593085
Monoisotopic Mass: 153.042593085
Complexity: 154
Rotatable Bond Count: 0
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: AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAADAyBmAAyxoAQQgCBAiRCQwCCAAAgIgAoiAAHbIoKJiKSkZOAcABkwFEI2AeQwBAOCAABAAAAEAAQAAIAAAAgAAAAAAAAAA==

11. Question & Answer

What is 5-Methyl-2-nitrophenol and what is its function? Nov 02 2022
5-Methyl-2-nitrophenol is a substance with various applications. To answer these questions, it is important to have a good understanding of this chemical compound. In the following paragraphs, we will..

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5-Methyl-2-nitrophenol