2,4,6-trichlorobenzonitrile

• ChemBase ID: 7854
• Molecular Formular: C7H2Cl3N
• Molecular Mass: 206.45648
• Monoisotopic Mass: 204.92528211
• SMILES: C(#N)c1c(Cl)cc(Cl)cc1Cl
• Canonical SMILES: N#Cc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C7H2Cl3N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H
• InChIKey: PGODHCIOIPODFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorobenzonitrile
• IUPAC Traditional name: 2,4,6-trichlorobenzonitrile
• Synonyms: 2,4,6-Trichlorobenzonitrile; 2,4,6-Trichlorobenzonitrile; 2,4,6-三氯苯甲腈

Database IDs

• CAS Number: 6575-05-9
• MDL Number: MFCD00052711
• PubChem SID: 160971161
• PubChem CID: 522179

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.641476
• LogD (pH = 7.4): 3.641476
• Log P: 3.641476
• Molar Refractivity: 46.194 cm^3
• Polarizability: 17.923792 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76°C; 80-82°C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• 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
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 97+%; 98%