2-[4-(phenoxymethyl)phenyl]acetic acid

• ChemBase ID: 297723
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c1ccc(cc1)OCc1ccc(cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)COc1ccccc1
• InChI: InChI=1S/C15H14O3/c16-15(17)10-12-6-8-13(9-7-12)11-18-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,16,17)
• InChIKey: QBURWARFRCEQQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(phenoxymethyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(phenoxymethyl)phenyl]acetic acid
• Synonyms: 4-(Phenoxymethyl)phenylacetic acid; 4-(苯氧基甲基)苯乙酸

Database IDs

• CAS Number: 344349-71-9
• MDL Number: MFCD08061113
• PubChem SID: 180683254
• PubChem CID: 12832053

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.6031473
• LogD (pH = 7.4): -0.018847764
• Log P: 3.177796
• Molar Refractivity: 68.4414 cm^3
• Polarizability: 26.623789 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.9322267
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Safety Information

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

Product Information

• Purity: 99%