4-amino-3-bromo-5-chlorobenzonitrile

• ChemBase ID: 91207
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: N#Cc1cc(c(c(c1)Cl)N)Br
• Canonical SMILES: N#Cc1cc(Cl)c(c(c1)Br)N
• InChI: InChI=1S/C7H4BrClN2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2H,11H2
• InChIKey: RVAYUALQDNDXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-bromo-5-chlorobenzonitrile
• IUPAC Traditional name: 4-amino-3-bromo-5-chlorobenzonitrile
• Synonyms: 4-Amino-3-bromo-5-chlorobenzonitrile

Database IDs

• CAS Number: 201857-39-8
• MDL Number: MFCD08436082
• PubChem SID: 162077911
• PubChem CID: 15333312

CALCULATED PROPERTIES

• Acid pKa: 16.089174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.373213
• LogD (pH = 7.4): 2.3732133
• Log P: 2.3732133
• Molar Refractivity: 48.9076 cm^3
• Polarizability: 18.123484 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-111°C