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

• ChemBase ID: 9090
• Molecular Formular: C7H3Cl2F3
• Molecular Mass: 214.9999296
• Monoisotopic Mass: 213.95639012
• SMILES: c1ccc(c(c1C(F)(F)F)Cl)Cl
• Canonical SMILES: Clc1cccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C7H3Cl2F3/c8-5-3-1-2-4(6(5)9)7(10,11)12/h1-3H
• InChIKey: BJYHBJUWZMHGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2-dichloro-3-(trifluoromethyl)benzene
• Synonyms: 2,3-Dichlorobenzotrifluoride 98%; 2,3-Dichlorobenzotrifluoride; 1,2-Dichloro-3-(trifluoroMethyl)benzene

Database IDs

• CAS Number: 54773-19-2
• MDL Number: MFCD00069115
• PubChem SID: 160972397
• PubChem CID: 94570

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: 15.52736 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18-19°C
• Flash Point: 70°C
• Density: 1.52
• Refractive Index: 1.486

Safety Information

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

Product Information

• Purity: 97%; 98%