5-bromo-2-chlorobenzonitrile

• ChemBase ID: 68848
• Molecular Formular: C7H3BrClN
• Molecular Mass: 216.46242
• Monoisotopic Mass: 214.91373878
• SMILES: C(#N)c1c(ccc(c1)Br)Cl
• Canonical SMILES: N#Cc1cc(Br)ccc1Cl
• InChI: InChI=1S/C7H3BrClN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H
• InChIKey: NKDMQBUJOXQVEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chlorobenzonitrile
• IUPAC Traditional name: 5-bromo-2-chlorobenzonitrile
• Synonyms: 1-Bromo-4-chloro-3-cyanobenzene; 5-Bromo-2-chlorobenzonitrile

Database IDs

• CAS Number: 57381-44-9
• MDL Number: MFCD00672948
• PubChem SID: 162034578
• PubChem CID: 21525431

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2021394
• LogD (pH = 7.4): 3.2021394
• Log P: 3.2021394
• Molar Refractivity: 44.2072 cm^3
• Polarizability: 16.952063 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: 95+%