1-phenylcyclobutane-1-carboxylic acid

• ChemBase ID: 80198
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: O=C(C1(c2ccccc2)CCC1)O
• Canonical SMILES: OC(=O)C1(CCC1)c1ccccc1
• InChI: InChI=1S/C11H12O2/c12-10(13)11(7-4-8-11)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13)
• InChIKey: JHZRNLRTNIDFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylcyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-phenylcyclobutane-1-carboxylic acid
• Synonyms: Phenylcyclobutane-1-carboxylic acid; 1-Phenylcyclobutanecarboxylic acid; 1-phenylcyclobutanecarboxylic acid

Database IDs

• CAS Number: 37828-19-6
• MDL Number: MFCD00019262
• PubChem SID: 162067318
• PubChem CID: 277171

CALCULATED PROPERTIES

• Acid pKa: 4.482037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6344198
• LogD (pH = 7.4): -0.13261233
• Log P: 2.6908374
• Molar Refractivity: 49.2399 cm^3
• Polarizability: 19.311716 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C; 105 - 107°C
• Hydrophobicity(logP): 2.317

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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%; 98%