2,6-dichloro-3-(trifluoromethyl)benzonitrile

• ChemBase ID: 296914
• Molecular Formular: C8H2Cl2F3N
• Molecular Mass: 240.0093896
• Monoisotopic Mass: 238.95163909
• SMILES: c1cc(c(c(c1C(F)(F)F)Cl)C#N)Cl
• Canonical SMILES: N#Cc1c(Cl)ccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C8H2Cl2F3N/c9-6-2-1-5(8(11,12)13)7(10)4(6)3-14/h1-2H
• InChIKey: CDDJFCKGLFFRDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2,6-dichloro-3-(trifluoromethyl)benzonitrile
• Synonyms: 2,6-Dichloro-3-(trifluoromethyl)benzonitrile; 2,6-二氯-3-(三氟甲基)苯腈

Database IDs

• CAS Number: 1092461-02-3
• MDL Number: MFCD11519347
• PubChem SID: 180682445
• PubChem CID: 57364444

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9152799
• LogD (pH = 7.4): 3.9152799
• Log P: 3.9152799
• Molar Refractivity: 47.3629 cm^3
• Polarizability: 17.406736 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 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%