3-(benzyloxy)cyclobutane-1-carboxylic acid

• ChemBase ID: 51935
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C1C(CC1C(=O)O)OCc1ccccc1
• Canonical SMILES: OC(=O)C1CC(C1)OCc1ccccc1
• InChI: InChI=1S/C12H14O3/c13-12(14)10-6-11(7-10)15-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)
• InChIKey: YNNOFVDQHAHVFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 3-(benzyloxy)cyclobutane-1-carboxylic acid
• Synonyms: 3-Benzyloxycyclobutanecarboxylic acid; 3-(benzyloxy)cyclobutane-1-carboxylic acid; 3-Benzyloxycyclobutanecarboxylic acid; 3-(Benzyloxy)cyclobutanecarboxylic acid

Database IDs

• CAS Number: 4958-02-5
• MDL Number: MFCD00512751
• PubChem SID: 162056698
• PubChem CID: 12815111

CALCULATED PROPERTIES

• Acid pKa: 4.3703365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82288265
• LogD (pH = 7.4): -0.9287905
• Log P: 1.9819002
• Molar Refractivity: 55.6772 cm^3
• Polarizability: 21.852785 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.184

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%