3D Mol Similar

p-Hydroxybenzaldehyde

: Iupac Name：4-hydroxybenzaldehyde; CAS No.: 123-08-0; Molecular Weight：122.123; Modify Date.: 2022-10-26 20:21; Introduction:
p-Hydroxybenzaldehyde, with the chemical formula C7H6O2 and CAS registry number 123-08-0, is a compound known for its aromatic and aldehyde properties. This colorless solid, also referred to as 4-Hydroxybenzaldehyde, is characterized by its hydroxy group attached to the benzene ring. It is commonly used in the synthesis of pharmaceuticals, fragrances, and dyes. p-Hydroxybenzaldehyde has been studied for its potential antioxidant and antimicrobial properties. It is an important compound in the field of organic chemistry and chemical synthesis, contributing to the development of various products and applications.
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1. Names and Identifiers

: 1.1 Name; p-Hydroxybenzaldehyde; 1.2 Synonyms; 4-Formylphenol 4-Hydroxy benzaldehy 4-Hydroxy benzaldehyde 4-Hydroxybenzaldehyde 4-HYDROXYBENZALDEHYDE FOR SYNTHESIS Benzaldehyde, 4-hydroxy- Benzaldehyde, p-hydroxy- Bisoprolol Impurity 15 EINECS 204-599-1 HYDROXYBENZALDEHYDE, 4-(RG) MFCD00006939 NSC 2127 Parahydroxybenzaldehyde p-Formylphenol p-Oxybenzaldehyde; View all

1.3 CAS No.: 123-08-0

1.4 CID: 126

1.5 EINECS(EC#): 204-599-1

1.6 Molecular Formula: C7H6O2 (isomer)

1.7 Inchi: InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

1.8 InChIkey: RGHHSNMVTDWUBI-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=CC=C1C=O)O

1.10 Isomers Smiles: C1=CC(=CC=C1C=O)O

2. Properties

2.1 Density: 1.129

2.1 Melting point: 114-118℃

2.1 Boiling point: 246.6 °C at 760 mmHg

2.1 Refractive index: 1.57055 (130 C)

2.1 Flash Point: 101.3 °C

2.1 Precise Quality: 122.03700

2.1 PSA: 37.30000

2.1 logP: 1.20470

2.1 Solubility: 13.8g/l

2.2 Appearance: yellow to light brown crystalline powder

2.3 Storage: Air Sensitive. Ambient temperatures.

2.4 Color/Form: Powder

2.5 Physical: Solid

2.6 pKa: 7.61(at 25℃)

2.7 Water Solubility: 13 g/L (30 oC)

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

2.9 StorageTemp: Store at 2-8°C

3. Use and Manufacturing

3.1 Definition: ChEBI: A hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4.

3.2 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 922 companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 873 of 922 companies. For more detailed information, please visit ECHA C&L website

Of the 10 notification(s) provided by 49 of 922 companies with hazard statement code(s):

H315 (97.96%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (97.96%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (83.67%): 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501; View all

3.3 Purification Methods: Crystallise it from water (containing some H2SO4). Dry it over P2O5 under vacuum. [Beilstein 8 H 64, 8 IV 251.] p-Hydroxybenzaldehyde Preparation Products And Raw materials Raw materials

3.4 Usage: 1. It can be used for the synthesis of organic compounds and medicine. 2. The good is also the intermediate of the pharmaceutical, perfume, and liquid crystal. p-Hydroxybenzaldehyde can be used for the production of TMP (trimethoprim), amoxicillin, cefadroxil cephalosporins, artificial gastrodin, farrerol, bezafibrate, and esmolol; it can also be used for the production of perfume anisaldehyde, vanillin, ethyl vanillin, and raspberry ketone.3. It is the key raw material for the production of p-hydroxy phenylglycine (p-hydroxy phenylglycine is the key intermediate of the new generation of semi-synthetic penicillin amoxicillin). It is also the key intermediate raw material of the production of pesticides-bromoxynil.4. p-Hydroxybenzaldehyde is an important intermediate of the pharmaceutical industry and the perfume industry.5. It is an important intermediate of medicine, perfume, and pesticides for the synthesis of drugs like hydroxyl ampicillin, trimethoprim, and 3-methoxy benzaldehyde. It can also used for synthesizing polymers and producing pharmaceutical raw materials.; View all

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S24/25

4.1 Packing Group: I; II; III

4.1 RIDADR: 25kgs

4.1 WGK Germany: 2

4.1 RTECS: CU6475000

4.1 Report: Reported in EPA TSCA Inventory.

4.2 Safety: Hazard Codes:?Xi
Risk Statements: 36/37/38?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-24/25-37/39?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.?
S24/25:Avoid contact with skin and eyes.?
S37/39:Wear suitable gloves and eye/face protection.
WGK Germany: 2
RTECS: CU6475000
Hazard Note: Irritant/Air Sensitive
HS Code: 29124900
Moderately toxic by intraperitoneal route. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.

4.3 Sensitive: Air Sensitive

4.4 Specification: ?p-Hydroxybenzaldehyde (CAS NO.123-08-0) is also named as 4-Formylphenol ; 4-Hydroxybenzaldehyde ; AI3-15366 ; BRN 0471352 ; CCRIS 8911 ; NSC 2127 ; Parahydroxybenzaldehyde ; UNII-O1738X3Y38 ; USAF M-6 ; p-Formylphenol ; p-Oxybenzaldehyde .?p-Hydroxybenzaldehyde (CAS NO.123-08-0) is yellow to light brown crystalline powder?with aromatic odor.

4.5 Toxicity

1.	???	sce-hmn:lym 1?mmol/L	???	MUREAV ?? Mutation Research. 206 (1988),17.
2.	???	ipr-mus LD₅₀:500?mg/kg	???	NTIS** ?? National Technical Information Service . (Springfield, VA 22161)(Formerly U.S. Clearinghouse for Scientific and Technical Information) AD277-689 .

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : in DMSO-d6

1H NMR : 400 MHz in DMSO-d6

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Mass

7. Synthesis Route

123-08-0Total: 154 Synthesis Route

99-96-7 354 Suppliers

123-08-0 464 Suppliers

Literatures:
Chemical communications (Cambridge, England), , # 8 p. 836 - 837
Yield: ~66%

99-96-7 354 Suppliers

584-87-2 23 Suppliers

123-08-0 464 Suppliers

Literatures:
Chemische Berichte, , vol. 10, p. 1563 Chemische Berichte, , vol. 9, p. 1274
Yield: null

99-99-0 60 Suppliers

556-18-3 88 Suppliers

123-08-0 464 Suppliers

Literatures:
US4195041 A1, ;
Yield: null

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8. Other Information

8.0 Usage: 4-Hydroxybenzaldehyde is used as a chemical that maintains bactericidal activity when tested against certain bacteria strains.

9. Computational chemical data

Molecular Weight: 122.123g/mol
Molecular Formula: C₇H₆O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 122.036779430
Monoisotopic Mass: 122.036779430
Complexity: 93.1
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 37.3
Heavy Atom Count: 9
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: AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwBoAAAgCIAihSgAACAAAkIAAIiAEGCMgIJjKCFRKAcQAkwBEImYeIzADOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

10. Question & Answer

What are the Characteristics, Properties, and Uses of 4-Hydroxybenzaldehyde? Jun 04 2024
Introduction 4-Hydroxybenzaldehyde (4-HBA) is a significant organic compound known for its versatile applications in the chemical industry. With the molecular formula C7H6O2, this compound plays a cru..
How to Prepare p-Hydroxycinnamic Acid? May 05 2024
The p-Hydroxycinnamic acid, also known as p-Hydroxycinnamic acid, is widely present in plants in nature, especially in leguminous plants. p-Hydroxycinnamic acid is widely used in the chemical industry..
What is 4-Hydroxybenzaldehyde and its Applications? Jun 08 2023
Title: What is 4-Hydroxybenzaldehyde and its Applications? Article: 4-Hydroxybenzaldehyde (4-HBA) is a naturally occurring benzaldehyde and a key component of Gastrodia elata, a Chinese herbal medicin..
What is p-Hydroxybenzaldehyde and how is it produced? Dec 27 2022
p-Hydroxybenzaldehyde, with the molecular formula C7H6O2 and a molecular weight of 122.12, is a pale yellow or white crystalline substance with a slight aromatic odor. It is commonly used as an import..

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