3-(benzyloxy)-3-oxopropanoic acid

• ChemBase ID: 148820
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1ccc(cc1)COC(=O)CC(=O)O
• Canonical SMILES: O=C(CC(=O)O)OCc1ccccc1
• InChI: InChI=1S/C10H10O4/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
• InChIKey: CFLAHQSWDKNWPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-3-oxopropanoic acid
• IUPAC Traditional name: 3-(benzyloxy)-3-oxopropanoic acid
• Synonyms: mono-Benzyl malonate; 丙二酸单苯甲酯

Database IDs

• CAS Number: 40204-26-0
• MDL Number: MFCD00138132
• PubChem SID: 162242994; 24869724
• PubChem CID: 181659

CALCULATED PROPERTIES

• Acid pKa: 4.0356903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06400261
• LogD (pH = 7.4): -1.5989922
• Log P: 1.5392499
• Molar Refractivity: 48.3695 cm^3
• Polarizability: 19.015377 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Linear Formula: C6H5CH2O2CCH2CO2H

DETAILS

Sigma Aldrich - 460656

Packaging
1, 10 g in glass bottle