1,3,5-trifluoro-2-methylbenzene

• ChemBase ID: 93632
• Molecular Formular: C7H5F3
• Molecular Mass: 146.1098096
• Monoisotopic Mass: 146.03433482
• SMILES: Fc1cc(c(c(c1)F)C)F
• Canonical SMILES: Fc1cc(F)c(c(c1)F)C
• InChI: InChI=1S/C7H5F3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,1H3
• InChIKey: HZCVONJWZPKKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trifluoro-2-methylbenzene
• IUPAC Traditional name: 1,3,5-trifluoro-2-methylbenzene
• Synonyms: 2-Methyl-1,3,5-trifluorobenzene; 2,4,6-Trifluorotoluene

Database IDs

• CAS Number: 93343-11-4
• MDL Number: MFCD04039204
• PubChem SID: 162080317
• PubChem CID: 2782639

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.914773
• LogD (pH = 7.4): 2.914773
• Log P: 2.914773
• Molar Refractivity: 31.7484 cm^3
• Polarizability: 11.335709 Å^3

PROPERTIES

Physical Property

• Boiling Point: 105-110°C

Safety Information

• Storage Warning: Flammable/Keep Cold