1,2-dichloro-4-methyl-5-(trifluoromethyl)benzene

• ChemBase ID: 13772
• Molecular Formular: C8H5Cl2F3
• Molecular Mass: 229.0265096
• Monoisotopic Mass: 227.97204018
• SMILES: c1(cc(c(cc1C(F)(F)F)Cl)Cl)C
• Canonical SMILES: Cc1cc(Cl)c(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C8H5Cl2F3/c1-4-2-6(9)7(10)3-5(4)8(11,12)13/h2-3H,1H3
• InChIKey: OARYHYOOIUIKFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-4-methyl-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2-dichloro-4-methyl-5-(trifluoromethyl)benzene
• Synonyms: 1,2-Dichloro-4-methyl-5-(trifluoromethyl)benzene; 4,5-Dichloro-2-(trifluoromethyl)toluene; 1,2-Dichloro-4-methyl-5-(trifluoromethyl)benzene; 4,5-Dichloro-2-methylbenzotrifluoride; 3,4-Dichloro-6-(trifluoromethyl)toluene

Database IDs

• CAS Number: 74483-51-5
• MDL Number: MFCD06246858
• PubChem SID: 160977079
• PubChem CID: 5153031

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.572605
• LogD (pH = 7.4): 4.572605
• Log P: 4.572605
• Molar Refractivity: 46.6825 cm^3
• Polarizability: 17.223297 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-100°C/23mm
• Flash Point: 88°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%