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2-Carboxybenzaldehyde

2-Carboxybenzaldehyde structure

CAS No:
119-67-5
Formula:
C8H6O3
Chemical Name:
2-Carboxybenzaldehyde
Synonyms:
Benzoic acid,2-formyl-;Phthalaldehydic acid;2-Formylbenzoic acid;o-Formylbenzoic acid;o-Carboxybenzaldehyde;2-Carboxybenzaldehyde;NSC 5045
Categories:
Chemical Reagents > Organic Reagents

Description

white to slightly beige crystalline powderChEBI: An aldehydic acid which consists of benzoic acid substituted by a formyl group at position 2.

2-formylbenzoic acid is an aldehydic acid which consists of benzoic acid substituted by a formyl group at position 2. Metabolite of ampicillin phthalidyl ester. It has a role as a mouse metabolite, a bacterial xenobiotic metabolite and a drug metabolite. It is an aldehydic acid and a member of benzaldehydes. It is a conjugate acid of a 2-formylbenzoate.

2-Carboxybenzaldehyde Basic Attributes

Molecular Weight：

150.13

Exact Mass：

150.13

EC Number：

204-342-3

UNII：

OAEGSO7G3Y

NSC Number：

5045

DSSTox ID：

DTXSID1059490

HScode：

29183000

Characteristics

PSA：

54.4

XLogP3：

Density：

1,404 g/cm 3

Melting Point：

98 °C

Boiling Point：

231.65°C (rough estimate)

Flash Point：

198°(388°F)

Refractive Index：

1.4500 (estimate)

Water Solubility：

soluble

Safety Information

Transport codes：

PG2

wgk germany：

hazard class code：

R36/37/38

safety instructions：

26-36-24/25

RTECS Number：

TH7015000

Marks：

Xi,Xn

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 50 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2-Carboxybenzaldehyde Use and Manufacturing

Uses

2-Carboxybenzaldehyde is a carboxylated derivative of benzaldehyde which is readily converted to 2-hydroxymethyl benzoic acid by CBA dehydrogenase. 2-Carboxybenzaldehyde is a metabolite of ampicillin phthalidyl ester.

Manufacturing Info：

Benzoic acid, 2-formyl-: ACTIVE

Computed Properties

Molecular Weight:150.13
XLogP3:1
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:165
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Phthalaldehyde

2-Chlorobenzaldehyde

o-Xylene

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