2-(phenoxymethyl)benzoic acid

• ChemBase ID: 296025
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1ccc(cc1)OCc1ccccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1COc1ccccc1
• InChI: InChI=1S/C14H12O3/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)
• InChIKey: YKNORODREYVARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenoxymethyl)benzoic acid
• IUPAC Traditional name: 2-(phenoxymethyl)benzoic acid
• Synonyms: 2-(Phenoxymethyl)benzoic acid; 2-(苯氧基甲基)苯甲酸

Database IDs

• CAS Number: 724-98-1
• EC Number: 211-967-5
• MDL Number: MFCD00020294
• PubChem SID: 180681556
• PubChem CID: 69761

CALCULATED PROPERTIES

• Acid pKa: 3.7121727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4105841
• LogD (pH = 7.4): -0.10289768
• Log P: 3.1976306
• Molar Refractivity: 64.39 cm^3
• Polarizability: 24.75609 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%