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4-Formylbenzoic acid

4-Formylbenzoic acid structure

CAS No:
619-66-9
Formula:
C8H6O3
Chemical Name:
4-Formylbenzoic acid
Synonyms:
Benzoic acid,4-formyl-;Terephthalaldehydic acid;4-Formylbenzoic acid;p-Formylbenzoic acid;p-Carboxybenzaldehyde;4-Carboxybenzaldehyde;Terephthaldehydic acid;4-Carboxylbenzaldehyde;NSC 15797;Terephthalaldehyde acid;p-Benzoic acid aldehyde;4-CBA
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Yellowish fine crystalline powder

4-Formylbenzoic acid Basic Attributes

Molecular Weight：

150.133

Exact Mass：

150.13

EC Number：

210-607-4

UNII：

UES4QRK36E

NSC Number：

15797

DSSTox ID：

DTXSID3027249

HScode：

2918300090

Characteristics

PSA：

54.4

XLogP3：

1.8

Density：

1.3±0.1 g/cm3

Melting Point：

256 °C

Boiling Point：

SUBLIMES BEFORE REACHING BOILING POINT

Flash Point：

169.2±19.7 °C

Refractive Index：

1.620

Water Solubility：

SLIGHTLY soluble IN HOT WATER; VERY soluble IN ALCOHOL; soluble IN ETHER AND IN CHOLROFORM

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R33;R36/37/38

safety instructions：

S26-S36-S24/25

RTECS Number：

WZ0440000

Marks：

Xi:Irritant

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 52 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

4-carboxybenzaladehyde

4-Formylbenzoic acid Use and Manufacturing

Uses

A metabolite of aldehydes. 4-Formylbenzoic acid is usually used as reagent during esterification of 2,2,6,6-tetramethyl-4-oxopiperidinyl-1-oxyl to yield 4-hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl 4-formylbenzoate.

Manufacturing Info：

Benzoic acid, 4-formyl-: ACTIVE

Computed Properties

Molecular Weight:150.13
XLogP3:1.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:150.031694049
Monoisotopic Mass:150.031694049
Topological Polar Surface Area:54.4
Heavy Atom Count:11
Complexity:157
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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