3-(benzyloxy)cyclobutane-1,1-dicarboxylic acid

• ChemBase ID: 51934
• Molecular Formular: C13H14O5
• Molecular Mass: 250.24726
• Monoisotopic Mass: 250.08412355
• SMILES: C1(CC(C1)OCc1ccccc1)(C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1(CC(C1)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C13H14O5/c14-11(15)13(12(16)17)6-10(7-13)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)(H,16,17)
• InChIKey: LYRCCQROQBVCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)cyclobutane-1,1-dicarboxylic acid
• IUPAC Traditional name: 3-(benzyloxy)cyclobutane-1,1-dicarboxylic acid
• Synonyms: 3-Benzyloxycyclobutane-1,1-dicarboxylic acid; 3-Benzyloxycyclobutane-1,1-dicarboxylic acid

Database IDs

• CAS Number: 84182-46-7
• MDL Number: MFCD11559004
• PubChem SID: 162056697
• PubChem CID: 638765

CALCULATED PROPERTIES

• Acid pKa: 2.4954152
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2164639
• LogD (pH = 7.4): -2.8465662
• Log P: 1.7296072
• Molar Refractivity: 61.8954 cm^3
• Polarizability: 24.283657 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 164°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 95%; 97%