2-(benzyloxy)propanoic acid

• ChemBase ID: 257016
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(C(OCc1ccccc1)C)O
• Canonical SMILES: CC(C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C10H12O3/c1-8(10(11)12)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
• InChIKey: XWAVPOFYNPXXEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)propanoic acid
• IUPAC Traditional name: 2-(benzyloxy)propanoic acid
• Synonyms: 2-(benzyloxy)propanoic acid

Database IDs

• MDL Number: MFCD02093932
• PubChem SID: 164312926
• PubChem CID: 245987

CALCULATED PROPERTIES

• Acid pKa: 4.0606203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4443951
• LogD (pH = 7.4): -1.2275041
• Log P: 1.8957701
• Molar Refractivity: 48.2036 cm^3
• Polarizability: 18.900755 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 1.729

Product Information

• Purity: 95%