1,3,5-trifluoro-2,4-dimethylbenzene

• ChemBase ID: 93621
• Molecular Formular: C8H7F3
• Molecular Mass: 160.1363896
• Monoisotopic Mass: 160.04998488
• SMILES: Fc1c(c(cc(c1C)F)F)C
• Canonical SMILES: Fc1cc(F)c(c(c1C)F)C
• InChI: InChI=1S/C8H7F3/c1-4-6(9)3-7(10)5(2)8(4)11/h3H,1-2H3
• InChIKey: BCEDZJPANXVVPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trifluoro-2,4-dimethylbenzene
• IUPAC Traditional name: 1,3,5-trifluoro-2,4-dimethylbenzene
• Synonyms: 2,4,6-Trifluoro-m-xylene; 2,4-Dimethyl-1,3,5-trifluorobenzene

Database IDs

• CAS Number: 93343-12-5
• MDL Number: MFCD04039198
• PubChem SID: 162080306
• PubChem CID: 2782630

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4281945
• LogD (pH = 7.4): 3.4281945
• Log P: 3.4281945
• Molar Refractivity: 36.7896 cm^3
• Polarizability: 13.06037 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132-133°C

Safety Information

• Storage Warning: Irritant