2-chloro-4-methyl-1-(trifluoromethyl)benzene

• ChemBase ID: 95187
• Molecular Formular: C8H6ClF3
• Molecular Mass: 194.5814496
• Monoisotopic Mass: 194.01101253
• SMILES: Clc1c(ccc(c1)C)C(F)(F)F
• Canonical SMILES: Cc1ccc(c(c1)Cl)C(F)(F)F
• InChI: InChI=1S/C8H6ClF3/c1-5-2-3-6(7(9)4-5)8(10,11)12/h2-4H,1H3
• InChIKey: OHDYNLHQHOFWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methyl-1-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-chloro-4-methyl-1-(trifluoromethyl)benzene
• Synonyms: 3-Chloro-4-(trifluoromethyl)toluene; 2-Chloro-4-methylbenzotrifluoride 98%; 2-Chloro-4-methylbenzotrifluoride; 2-Chloro-4-methyl-1-(trifluoromethyl)benzene; 2-氯-4-甲基三氟甲苯

Database IDs

• CAS Number: 74483-46-8
• MDL Number: MFCD00190112
• PubChem SID: 162081837
• PubChem CID: 2736619

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9685605
• LogD (pH = 7.4): 3.9685605
• Log P: 3.9685605
• Molar Refractivity: 41.8777 cm^3
• Polarizability: 15.209185 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 97+%