2-phenoxybenzoic acid

• ChemBase ID: 76366
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: O(c1ccccc1C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1Oc1ccccc1
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxybenzoic acid
• IUPAC Traditional name: O-phenoxybenzoic acid
• Synonyms: 2-Phenoxybenzoic acid; 2-Carboxydiphenyl ether; 2-phenoxybenzoic acid; 2-苯氧基苯甲酸

Database IDs

• CAS Number: 2243-42-7
• EC Number: 218-811-5
• MDL Number: MFCD00002429
• Beilstein Number: 978452
• PubChem SID: 24849290; 162041271
• PubChem CID: 75237

CALCULATED PROPERTIES

• Acid pKa: 3.5987473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2345463
• LogD (pH = 7.4): -0.21236156
• Log P: 3.131116
• Molar Refractivity: 59.555 cm^3
• Polarizability: 22.97817 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112 °C(lit.); 111-115°C

Safety Information

• RTECS: DH6293560
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: C6H5OC6H4CO2H

DETAILS

Sigma Aldrich - 153176

Packaging
5 g in glass bottle