methyl 1-bromocyclopropane-1-carboxylate

• ChemBase ID: 248284
• Molecular Formular: C5H7BrO2
• Molecular Mass: 179.01188
• Monoisotopic Mass: 177.96294146
• SMILES: C1(C(=O)OC)(CC1)Br
• Canonical SMILES: COC(=O)C1(Br)CC1
• InChI: InChI=1S/C5H7BrO2/c1-8-4(7)5(6)2-3-5/h2-3H2,1H3
• InChIKey: RESWQIUWQHUEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-bromocyclopropane-1-carboxylate
• IUPAC Traditional name: methyl 1-bromocyclopropane-1-carboxylate
• Synonyms: methyl 1-bromocyclopropane-1-carboxylate; Methyl 1-bromocyclopropanecarboxylate

Database IDs

• CAS Number: 96999-01-8
• MDL Number: MFCD12922645
• PubChem SID: 164304194
• PubChem CID: 50998418

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.339099
• LogD (pH = 7.4): 1.339099
• Log P: 1.339099
• Molar Refractivity: 32.4005 cm^3
• Polarizability: 12.9688225 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.909

Product Information

• Purity: 95%; 95+%; 97%