1-(dichloromethyl)-3-(trifluoromethyl)benzene

• ChemBase ID: 94131
• Molecular Formular: C8H5Cl2F3
• Molecular Mass: 229.0265096
• Monoisotopic Mass: 227.97204018
• SMILES: ClC(c1cc(ccc1)C(F)(F)F)Cl
• Canonical SMILES: ClC(c1cccc(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C8H5Cl2F3/c9-7(10)5-2-1-3-6(4-5)8(11,12)13/h1-4,7H
• InChIKey: YHSJPSUQWJNGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dichloromethyl)-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(dichloromethyl)-3-(trifluoromethyl)benzene
• Synonyms: 3-(Dichloromethyl)benzotrifluoride; 3-(Trifluoromethyl)benzal chloride 97%

Database IDs

• CAS Number: 85301-66-2
• MDL Number: MFCD00077614
• PubChem SID: 162080786
• PubChem CID: 2777375

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1070366
• LogD (pH = 7.4): 4.1070366
• Log P: 4.1070366
• Molar Refractivity: 46.9527 cm^3
• Polarizability: 17.188236 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92°C/15mm

Safety Information

• Storage Warning: Irritant