2-(4-bromo-2-fluorophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 100624
• Molecular Formular: C10H8BrFO2
• Molecular Mass: 259.0717232
• Monoisotopic Mass: 257.96916972
• SMILES: OC(=O)C1CC1c1ccc(cc1F)Br
• Canonical SMILES: OC(=O)C1CC1c1ccc(cc1F)Br
• InChI: InChI=1S/C10H8BrFO2/c11-5-1-2-6(9(12)3-5)7-4-8(7)10(13)14/h1-3,7-8H,4H2,(H,13,14)
• InChIKey: UUEUTHYNOREMBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-fluorophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(4-bromo-2-fluorophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 4-Bromo-1-(2-carboxycycloprop-1-yl)-2-fluorobenzene; 2-(4-Bromo-2-fluorophenyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12068280
• PubChem SID: 162087351
• PubChem CID: 43810308

CALCULATED PROPERTIES

• Acid pKa: 3.1088886
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.52634144
• LogD (pH = 7.4): -0.5714179
• Log P: 2.8887281
• Molar Refractivity: 52.5257 cm^3
• Polarizability: 20.188427 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold