1-(chloromethyl)-2,3,4-trifluorobenzene

• ChemBase ID: 293950
• Molecular Formular: C7H4ClF3
• Molecular Mass: 180.5548696
• Monoisotopic Mass: 179.99536247
• SMILES: Fc1ccc(CCl)c(F)c1F
• Canonical SMILES: ClCc1ccc(c(c1F)F)F
• InChI: InChI=1S/C7H4ClF3/c8-3-4-1-2-5(9)7(11)6(4)10/h1-2H,3H2
• InChIKey: RLWBYURQFNYMIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2,3,4-trifluorobenzene
• IUPAC Traditional name: 1-(chloromethyl)-2,3,4-trifluorobenzene
• Synonyms: 1-(Chloromethyl)-2,3,4-trifluorobenzene

Database IDs

• CAS Number: 292621-60-4
• PubChem SID: 180679481
• PubChem CID: 17750844

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9885938
• LogD (pH = 7.4): 2.9885938
• Log P: 2.9885938
• Molar Refractivity: 36.5741 cm^3
• Polarizability: 13.35445 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%