3-[4-(benzyloxy)phenyl]propanoic acid

• ChemBase ID: 52232
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: C(=O)(CCc1ccc(cc1)OCc1ccccc1)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C16H16O3/c17-16(18)11-8-13-6-9-15(10-7-13)19-12-14-4-2-1-3-5-14/h1-7,9-10H,8,11-12H2,(H,17,18)
• InChIKey: QTSAUVQZNADEKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(benzyloxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(benzyloxy)phenyl]propanoic acid
• Synonyms: 3-(4-Benzyloxyphenyl)propionic acid; 3-[4-(Benzyloxy)phenyl]propionic acid; 3-[4-(苄氧基)苯基]丙酸

Database IDs

• CAS Number: 50463-48-4
• MDL Number: MFCD01570264
• PubChem SID: 162056995
• PubChem CID: 561372

CALCULATED PROPERTIES

• Acid pKa: 4.1655455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2710185
• LogD (pH = 7.4): 0.56576324
• Log P: 3.6223645
• Molar Refractivity: 73.0424 cm^3
• Polarizability: 28.467703 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-118°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 96%; 98%