1,3-dichloro-2-(trifluoromethyl)benzene

• ChemBase ID: 66152
• Molecular Formular: C7H3Cl2F3
• Molecular Mass: 214.9999296
• Monoisotopic Mass: 213.95639012
• SMILES: C(c1c(cccc1Cl)Cl)(F)(F)F
• Canonical SMILES: Clc1cccc(c1C(F)(F)F)Cl
• InChI: InChI=1S/C7H3Cl2F3/c8-4-2-1-3-5(9)6(4)7(10,11)12/h1-3H
• InChIKey: MKSYCGMWKMMQPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,3-dichloro-2-(trifluoromethyl)benzene
• Synonyms: 2,6-Dichlorobenzotrifluoride; 1,3-Dichloro-2-(trifluoromethyl)benzene; 1,3-Dichloro-2-(trifluoroMethyl)benzene

Database IDs

• CAS Number: 104359-35-5
• MDL Number: MFCD11035870
• PubChem SID: 162031891
• PubChem CID: 35359

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0591836
• LogD (pH = 7.4): 4.0591836
• Log P: 4.0591836
• Molar Refractivity: 41.6413 cm^3
• Polarizability: 15.51583 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95%; 97%