4-bromo-2-chlorobenzonitrile

• ChemBase ID: 18467
• Molecular Formular: C7H3BrClN
• Molecular Mass: 216.46242
• Monoisotopic Mass: 214.91373878
• SMILES: c1c(cc(c(c1)C#N)Cl)Br
• Canonical SMILES: N#Cc1ccc(cc1Cl)Br
• InChI: InChI=1S/C7H3BrClN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
• InChIKey: AYQBMZNSJPVADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chlorobenzonitrile
• IUPAC Traditional name: 4-bromo-2-chlorobenzonitrile
• Synonyms: 4-Bromo-2-chlorobenzonitrile; 2-Chloro-4-bromobenzonitrile; 4-Bromo-2-chlorobenzonitrile; 4-溴-2-氯苯甲腈

Database IDs

• CAS Number: 154607-01-9
• MDL Number: MFCD00040883
• Beilstein Number: 3240885
• PubChem SID: 160981774
• PubChem CID: 7010420

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: 16.95345 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-72°C; 67-72°C; 71-73°C
• Boiling Point: 142-143°C; 142-143°C/10mm

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 96%; 97%