3,5-dibromobenzonitrile

• ChemBase ID: 18103
• Molecular Formular: C7H3Br2N
• Molecular Mass: 260.91342
• Monoisotopic Mass: 258.8632231
• SMILES: C(#N)c1cc(cc(c1)Br)Br
• Canonical SMILES: N#Cc1cc(Br)cc(c1)Br
• InChI: InChI=1S/C7H3Br2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
• InChIKey: QUJGDNCWTBTBQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromobenzonitrile
• IUPAC Traditional name: 3,5-dibromobenzonitrile
• Synonyms: 3,5-Dibromobenzonitrile; 3,5-Dibromobenzonitrile 97%

Database IDs

• CAS Number: 97165-77-0
• MDL Number: MFCD00178770
• PubChem SID: 160981410
• PubChem CID: 2797690

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3668473
• LogD (pH = 7.4): 3.3668473
• Log P: 3.3668473
• Molar Refractivity: 47.0252 cm^3
• Polarizability: 18.044605 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98°C; 98.5-101°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Moisture Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 90%; 98%