2,6-dichloro-4-(trifluoromethyl)benzonitrile

• ChemBase ID: 8977
• Molecular Formular: C8H2Cl2F3N
• Molecular Mass: 240.0093896
• Monoisotopic Mass: 238.95163909
• SMILES: c1(cc(cc(c1C#N)Cl)C(F)(F)F)Cl
• Canonical SMILES: N#Cc1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H2Cl2F3N/c9-6-1-4(8(11,12)13)2-7(10)5(6)3-14/h1-2H
• InChIKey: NCXSSFQXQAOREM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2,6-dichloro-4-(trifluoromethyl)benzonitrile
• Synonyms: 2,6-Dichloro-4-(trifluoromethyl)benzonitrile; 4-Cyano-3,5-dichlorobenzotrifluoride; 4-Cyano-3,5-dichloro-alpha,alpha,alpha-trifluorotoluene; 2,6-Dichloro-4-(trifluoromethyl)benzonitrile 97%

Database IDs

• CAS Number: 157021-61-9
• MDL Number: MFCD00220879
• PubChem SID: 160972284
• PubChem CID: 2736870

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: 17.397274 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66°C/1mm

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: 97%