methyl 1-bromocyclobutane-1-carboxylate

• ChemBase ID: 244945
• Molecular Formular: C6H9BrO2
• Molecular Mass: 193.03846
• Monoisotopic Mass: 191.97859153
• SMILES: C(=O)(C1(Br)CCC1)OC
• Canonical SMILES: COC(=O)C1(Br)CCC1
• InChI: InChI=1S/C6H9BrO2/c1-9-5(8)6(7)3-2-4-6/h2-4H2,1H3
• InChIKey: KOKFKKDTWBKYTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-bromocyclobutane-1-carboxylate
• IUPAC Traditional name: methyl 1-bromocyclobutane-1-carboxylate
• Synonyms: methyl 1-bromocyclobutane-1-carboxylate

Database IDs

• MDL Number: MFCD12922669
• PubChem SID: 164300855
• PubChem CID: 574698

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7836678
• LogD (pH = 7.4): 1.7836678
• Log P: 1.7836678
• Molar Refractivity: 37.0015 cm^3
• Polarizability: 14.747421 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.468

Product Information

• Purity: 95%