1-fluoro-2-methyl-3-(trifluoromethyl)benzene

• ChemBase ID: 29790
• Molecular Formular: C8H6F4
• Molecular Mass: 178.1268528
• Monoisotopic Mass: 178.04056307
• SMILES: C(c1c(c(ccc1)F)C)(F)(F)F
• Canonical SMILES: Fc1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C8H6F4/c1-5-6(8(10,11)12)3-2-4-7(5)9/h2-4H,1H3
• InChIKey: YUCGIKTVAIPINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-methyl-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-fluoro-2-methyl-3-(trifluoromethyl)benzene
• Synonyms: 3-Fluoro-2-methylbenzotrifluoride; 2-Fluoro-6-(trifluoromethyl)toluene; 1-Fluoro-2-methyl-3-(trifluoromethyl)benzene; 3-Fluoro-2-methylbenzotrifluoride 98%

Database IDs

• CAS Number: 910911-43-2
• MDL Number: MFCD08062608
• PubChem SID: 160993097
• PubChem CID: 11955127

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5072176
• LogD (pH = 7.4): 3.5072176
• Log P: 3.5072176
• Molar Refractivity: 37.2893 cm^3
• Polarizability: 13.103716 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95%