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Phenylglyoxylic acid

Phenylglyoxylic acid structure

CAS No:
611-73-4
Formula:
C8H6O3
Chemical Name:
Phenylglyoxylic acid
Synonyms:
Benzeneacetic acid,α-oxo-;Glyoxylic acid,phenyl-;α-Oxobenzeneacetic acid;Benzoylformic acid;Formic acid,benzoyl-;Phenylglyoxylic acid;Phenylgloxylic acid;Oxophenylacetic acid;α-Ketophenylacetic acid;2-Oxo-2-phenylacetic acid;Phenyloxoacetic acid;NSC 28293;2-Oxo-2-phenylethanoic acid;CAA 0869;LFC 1849;2-Oxo-2-phenylacetate
Categories:
Chemical Reagents > Organic Reagents

Description

Phenylglyoxylic acid (Benzoylformic acid) is a metabolite of ethylbenzene and styrene (EB/S) and can be used as a biomarker of exposure to EB/S in human[1].

Solid

Phenylglyoxylic acid is a 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehyde hydrogen is substituted by a phenyl group. It has a role as a human xenobiotic metabolite and a biomarker. It derives from a glyoxylic acid. It is a conjugate acid of a phenylglyoxylate.|Phenylglyoxylic Acid is an aromatic hydrocarbon comprised of glyoxylic acid where the aldehyde hydrogen is substituted by a phenyl group. Since phenylglyoxylic acid (PGA) is a metabolite of styrenes, the measurement of PGA in urine may be correlated to a subject's level of styrene exposure.

Phenylglyoxylic acid Basic Attributes

Molecular Weight：

150.13

Exact Mass：

150.13

BRN：

606718

EC Number：

210-278-7

UNII：

2PZL5A0W0M

NSC Number：

28293

DSSTox ID：

DTXSID80209993

NCI Thesaurus Code：

C173424

HScode：

29183000

Characteristics

PSA：

54.4

XLogP3：

1.3

Appearance：

White to light yellow Adhering Crystals, Crystalline Powder or Chunks

Density：

1.3±0.1 g/cm3

Melting Point：

66 °C

Boiling Point：

163 °C

Flash Point：

147-151°C/12mm

Refractive Index：

1.569

Water Solubility：

H2O: very faint turbidity;methanol: 0.1 g/mL, clear

Storage Conditions：

Refrigerator

Toxicity：

LD50 ivn-mus: 180 mg/kg CSLNX* NX#04110

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-28-36-28A-24-22-37

RTECS Number：

DA1480000

Marks：

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (97.92%): 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 48 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

benzoylformate

Phenylglyoxylic acid Use and Manufacturing

Methods of Manufacturing

Derived by hydrolysis of benzoyl cyanide with concentrated hydrochloric acid.

Uses

Used as pharmaceutical intermediates.

Computed Properties

Molecular Weight:150.13
XLogP3:1.3
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:168
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Downstream Products

Benzoic acid

Ethyl benzoate

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