methyl 1-phenylcyclobutane-1-carboxylate

• ChemBase ID: 77716
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: O=C(C1(c2ccccc2)CCC1)OC
• Canonical SMILES: COC(=O)C1(CCC1)c1ccccc1
• InChI: InChI=1S/C12H14O2/c1-14-11(13)12(8-5-9-12)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
• InChIKey: XGGOKJRFMJCJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-phenylcyclobutane-1-carboxylate
• IUPAC Traditional name: methyl 1-phenylcyclobutane-1-carboxylate
• Synonyms: 1-(Methoxycarbonyl)-1-phenylcyclobutane; Methyl 1-phenylcyclobutane-1-carboxylate

Database IDs

• CAS Number: 58469-03-7
• MDL Number: MFCD11035753
• PubChem SID: 162042587
• PubChem CID: 12543594

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8367314
• LogD (pH = 7.4): 2.8367314
• Log P: 2.8367314
• Molar Refractivity: 54.009 cm^3
• Polarizability: 21.409077 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant