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

• ChemBase ID: 32018
• Molecular Formular: C9H7Cl2F3
• Molecular Mass: 243.0530896
• Monoisotopic Mass: 241.98769024
• SMILES: c1(c(c(ccc1)Cl)CCC(F)(F)F)Cl
• Canonical SMILES: FC(CCc1c(Cl)cccc1Cl)(F)F
• InChI: InChI=1S/C9H7Cl2F3/c10-7-2-1-3-8(11)6(7)4-5-9(12,13)14/h1-3H,4-5H2
• InChIKey: XITDEMGBNBNGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-(3,3,3-trifluoropropyl)benzene
• IUPAC Traditional name: 1,3-dichloro-2-(3,3,3-trifluoropropyl)benzene
• Synonyms: 1,3-Dichloro-2-(3,3,3-trifluoropropyl)benzene

Database IDs

• MDL Number: MFCD11226648
• PubChem SID: 160995325
• PubChem CID: 45790586

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7740555
• LogD (pH = 7.4): 4.7740555
• Log P: 4.7740555
• Molar Refractivity: 50.6941 cm^3
• Polarizability: 18.996174 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%