1,2,4-trifluoro-3-methylbenzene

• ChemBase ID: 294103
• Molecular Formular: C7H5F3
• Molecular Mass: 146.1098096
• Monoisotopic Mass: 146.03433482
• SMILES: Cc1c(F)c(F)ccc1F
• Canonical SMILES: Fc1ccc(c(c1F)C)F
• InChI: InChI=1S/C7H5F3/c1-4-5(8)2-3-6(9)7(4)10/h2-3H,1H3
• InChIKey: VLXRWIKZIXEYRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trifluoro-3-methylbenzene
• IUPAC Traditional name: 1,2,4-trifluoro-3-methylbenzene
• Synonyms: 1,2,4-Trifluoro-3-methylbenzene

Database IDs

• CAS Number: 2077-46-5
• MDL Number: MFCD12922564
• PubChem SID: 180679634
• PubChem CID: 14651252

CALCULATED PROPERTIES

• 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: 11.334538 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%