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3-Phenoxybenzoic acid

3-Phenoxybenzoic acid structure

CAS No:
3739-38-6
Formula:
C13H10O3
Chemical Name:
3-Phenoxybenzoic acid
Synonyms:
Benzoic acid,3-phenoxy-;Benzoic acid,m-phenoxy-;3-Phenoxybenzoic acid;m-Phenoxybenzoic acid;m-(Phenyloxy)benzoic acid;3-PBA
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

3-Phenoxybenzoic acid is an endogenous metabolite.

Solid

3-phenoxybenzoic acid is a phenoxybenzoic acid in which the phenoxy group is meta to the carboxy group. It is a metabolite of pyrethroid insecticides. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite.

3-Phenoxybenzoic acid Basic Attributes

Molecular Weight：

214.22

Exact Mass：

214.22

EC Number：

223-121-2

UNII：

69DC2655VH

DSSTox ID：

DTXSID1038321

HScode：

2918990090

Characteristics

PSA：

46.5

XLogP3：

3.9

Appearance：

Solid

Density：

1.2±0.1 g/cm3

Melting Point：

149-150 °C

Boiling Point：

372.9°C at 760 mmHg

Flash Point：

145.7±16.7 °C

Refractive Index：

1.608

Water Solubility：

It is soluble in water.

Storage Conditions：

2-8ºC

Collision Cross Section：

155.84 Å² [M-H]-

Safety Information

Transport codes：

UN 3077 9 / PGIII

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S26-S36-S37/39

RTECS Number：

DH6293500

Marks：

Xi:Irritant;

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P273-P280-P304 + P340 + P312-P305 + P351 + P338-P337 + P313-P391

Hazard Statements：

H315-H319-H335-H400

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501|Aggregated GHS information provided by 134 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH：

Specific effects of drugs and substances on metabolic pathways such as those occurring through the CYTOCHROME P-450 ENZYME SYSTEM. These include effects that often result in DRUG INTERACTIONS; FOOD-DRUG INTERACTIONS; and HERB-DRUG INTERACTIONS. (See all compounds classified as Metabolic Side Effects of Drugs and Substances.)

Metabolism/Metabolites：

3-Phenoxybenozoic acid has known human metabolites that include 3-Phenoxybenzoic acid glucuronide and 3-Phenoxybenzoylglycine.

MeSH Entry Terms：

3-PBA

3-Phenoxybenzoic acid Use and Manufacturing

Uses

3-Phenoxybenzoic acid was used as standard in the determination of urinary residues of 3-phenoxybenzoic acid by GLC with electron-capture detection method. It was also used in the synthesis of poly(ether-ketones).

Use Classification：

Transformation products|Pesticides -> Insecticides -> Pyrethroid insecticides -> Pyrethroid ester insecticides -> Transformation products|Environmental transformation -> Pesticide transformation products (metabolite, successor)

Agrochemical：

3-Phenoxybenzoic acid is a known environmental transformation product of Permethrin.|3-PBAc is a known environmental transformation product of Beta-cypermethrin, Etofenprox, Lambda-Cyhalothrin, and Zeta-cypermethrin.

Computed Properties

Molecular Weight:214.22
XLogP3:3.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:214.062994177
Monoisotopic Mass:214.062994177
Topological Polar Surface Area:46.5
Heavy Atom Count:16
Complexity:233
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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