3-phenoxybenzoic acid

• ChemBase ID: 150101
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: c1ccc(cc1)Oc1cccc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)
• InChIKey: NXTDJHZGHOFSQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxybenzoic acid
• IUPAC Traditional name: M-phenoxybenzoic acid
• Synonyms: 3-Phenoxybenzoic acid; 3-Carboxydiphenyl ether; 3-Phenoxybenzoic acid; U - Aflatoxin M1 solution; 3-苯氧基苯甲酸; 黄曲霉素 M1 溶液

Database IDs

• CAS Number: 6795-23-9; 3739-38-6
• EC Number: 223-121-2
• MDL Number: MFCD00002498
• Beilstein Number: 2105574
• PubChem SID: 24870030; 24897399; 24887221; 24851425; 162244263
• PubChem CID: 19539

CALCULATED PROPERTIES

• Acid pKa: 3.8236449
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4517541
• LogD (pH = 7.4): -0.12024823
• Log P: 3.131116
• Molar Refractivity: 59.555 cm^3
• Polarizability: 22.975927 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-149°C; 147-149 °C(lit.); 149 - 150°C
• Hydrophobicity(logP): 3.983

Safety Information

• RTECS: DH6293500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T); 95%; 98%; 99%
• Grade: analytical standard; PESTANAL®, analytical standard; purum
• Packaging: ampule of 1000 mg
• Linear Formula: C6H5OC6H4CO2H

DETAILS

Sigma Aldrich - 190276

Packaging
25 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 46319

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 46319

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH