methyl 4-[(1S,2S)-2-chlorocyclopropyl]benzoate

• ChemBase ID: 85003
• Molecular Formular: C11H11ClO2
• Molecular Mass: 210.65684
• Monoisotopic Mass: 210.04475727
• SMILES: O=C(c1ccc(cc1)[C@@H]1C[C@@H]1Cl)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)[C@@H]1C[C@@H]1Cl
• InChI: InChI=1S/C11H11ClO2/c1-14-11(13)8-4-2-7(3-5-8)9-6-10(9)12/h2-5,9-10H,6H2,1H3/t9-,10-/m0/s1
• InChIKey: CLVKCKHVLAARKJ-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(1S,2S)-2-chlorocyclopropyl]benzoate
• IUPAC Traditional name: methyl 4-[(1S,2S)-2-chlorocyclopropyl]benzoate
• Synonyms: methyl 4-(2-chlorocyclopropyl)benzoate

Database IDs

• MDL Number: MFCD00220527
• PubChem SID: 162072119
• PubChem CID: 44119025

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.803833
• LogD (pH = 7.4): 2.803833
• Log P: 2.803833
• Molar Refractivity: 55.1154 cm^3
• Polarizability: 21.299986 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true