2-Phenoxybenzoic acid

HCID 75237CAS 2243-42-7

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1ccccc1Oc1ccccc1
InChIKey: PKRSYEPBQPFNRB-UHFFFAOYSA-N
Molecular formula: C13H10O3
Average molar mass: 214.22 g/mol
Monoisotopic mass: 214.06299418

Overview

2-phenoxybenzoic acid is a phenoxybenzoic acid in which the phenoxy group is ortho to the carboxy group.

Names & identifiers

Preferred name: 2-Phenoxybenzoic acid
IUPAC: 2-phenoxybenzoic acid
English name: 2-Phenoxybenzoic acid
Molecular formula: C13H10O3
Molecular weight: 214.22

Names & synonyms

2-Phenoxybenzoic acid2243-42-7o-Phenoxybenzoic acidBenzoic acid, 2-phenoxy-Benzoic acid, o-phenoxy-ortho-Phenoxybenzoic acid2-Carboxydiphenyl ethero-phenoxybenzoic acio-carboxydiphenyl ether2-carboxybiphenyl ether2-PhOC6H4COOH902C93KXK0

Show more names

2-phenoxybenzoateRARECHEM AL BE 15072-phenoxy-benzoicaciO-phenylsalicylic acidLABOTEST-BB LT004553772-CARBOXY-DIPHENYL ETHER

2-PhOC6H4CO2HEINECS 218-811-5NSC 39656CHEBI:72636diphenyl ether 2-carboxylic acidAI3-03453NSC-396562-(phenyloxy)benzoic acid

Database identifiers

CAS: 2243-42-7、36349-67-4
PubChem CID: 75237
DTXSID: DTXSID8062286
ChEMBL: CHEMBL2219842
ChEBI: CHEBI:72636
UNII: 902C93KXK0
EC Number: 218-811-5、252-989-5
Nikkaji: J32.070F

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 233

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

LogP3.11

Physicochemical properties

Melting point: 110 · 110-112 °C (lit.)
Boiling point: 355 °C · 355 °C
Density: 1.1553 · 1.1553
refractive index: 1.509 · 1.5090 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 3.53 · 3.53(at 25℃)
color: Pale Purple
BRN: 978452 · 978452
InChI: 1S/C13H10O3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)
InChIKey: PKRSYEPBQPFNRB-UHFFFAOYSA-N
SMILES: OC(=O)c1ccccc1Oc2ccccc2
CAS DataBase Reference: 2243 · 2243-42-7(CAS DataBase Reference)
FDA UNII: 902 C93KXK0 · 902C93KXK0
EPA Substance Registry System: 2 · Benzoic acid, 2-phenoxy- (2243-42-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
RTECS: 6293560 · DH6293560
TSCA: TSCA listed
HS Code: 29189900 · 29189900
Storage Class: 11 · 11 - Combustible Solids
Toxicity: 10 · TDLo ivn-rat: 10,711 mg/kg BIPBU* 25,686,2002

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: DH6293560
hs_code: 29189900
Toxicity: TDLo ivn-rat: 10,711 mg/kg BIPBU* 25,686,2002
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a