1-(4-bromo-3-fluorophenyl)cyclopropane-1-carbonitrile

• ChemBase ID: 300586
• Molecular Formular: C10H7BrFN
• Molecular Mass: 240.0716832
• Monoisotopic Mass: 238.97458945
• SMILES: c1cc(c(cc1C1(CC1)C#N)F)Br
• Canonical SMILES: N#CC1(CC1)c1ccc(c(c1)F)Br
• InChI: InChI=1S/C10H7BrFN/c11-8-2-1-7(5-9(8)12)10(6-13)3-4-10/h1-2,5H,3-4H2
• InChIKey: KVWJVBSLLYGPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-3-fluorophenyl)cyclopropane-1-carbonitrile
• IUPAC Traditional name: 1-(4-bromo-3-fluorophenyl)cyclopropane-1-carbonitrile
• Synonyms: 1-(4-Bromo-3-fluorophenyl)cyclopropanecarbonitrile

Database IDs

• CAS Number: 749269-73-6
• MDL Number: MFCD19692057

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2156723
• LogD (pH = 7.4): 3.2156723
• Log P: 3.2156723
• Molar Refractivity: 51.4574 cm^3
• Polarizability: 19.3887 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 96%