2-methyl-4-nitro-1-(trifluoromethyl)benzene

• ChemBase ID: 29933
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: C(c1c(cc(cc1)[N+](=O)[O-])C)(F)(F)F
• Canonical SMILES: Cc1cc(ccc1C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H6F3NO2/c1-5-4-6(12(13)14)2-3-7(5)8(9,10)11/h2-4H,1H3
• InChIKey: NWCDDUFGSQYJRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-nitro-1-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-methyl-4-nitro-1-(trifluoromethyl)benzene
• Synonyms: 2-Methyl-4-nitrobenzotrifluoride

Database IDs

• CAS Number: 1960-52-7
• MDL Number: MFCD11226539
• PubChem SID: 160993240
• PubChem CID: 10655830

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3044999
• LogD (pH = 7.4): 3.3044999
• Log P: 3.3044999
• Molar Refractivity: 44.3976 cm^3
• Polarizability: 15.344567 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 97%