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

• ChemBase ID: 7386
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1cc(c(c(c1)C(F)(F)F)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-5-6(8(9,10)11)3-2-4-7(5)12(13)14/h2-4H,1H3
• InChIKey: KQUQBPVYIURTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-nitro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-methyl-1-nitro-3-(trifluoromethyl)benzene
• Synonyms: 2-methyl-1-nitro-3-(trifluoromethyl)benzene; 2-Nitro-6-trifluoromethyltoluene; 2-Methyl-3-nitrobenzotrifluoride; 2-Nitro-6-(trifluoromethyl)toluene; 2-Methyl-3-(trifluoromethyl)nitrobenzene; 2-Methyl-3-nitrobenzotrifluoride 97%; 3-Trifluoromethyl-2-methyl-1-nitrobenzene; 2-Methyl-3-nitrobenzotrifluoride; 2-甲基-3-硝基三氟甲苯

Database IDs

• CAS Number: 6656-49-1
• EC Number: 229-688-2
• MDL Number: MFCD00042322
• Beilstein Number: 2457216
• PubChem SID: 160970693
• PubChem CID: 81171

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: 43.3934 cm^3
• Polarizability: 15.346165 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86°C/10mm; 86°C/10mm
• Flash Point: >100°C; >100°C(212°F)
• Refractive Index: 1.4780
• Hydrophobicity(logP): 3.187

Safety Information

• Storage Warning: Harmful; TOXIC
• European Hazard Symbols: Toxic (T)
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 24/25-36/38
• Safety Statements: 26-28-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H315-H319
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 95%; 97%; 98%