2-fluoro-1-methyl-3-nitrobenzene

• ChemBase ID: 24249
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: c1ccc(c(c1C)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1F)C
• InChI: InChI=1S/C7H6FNO2/c1-5-3-2-4-6(7(5)8)9(10)11/h2-4H,1H3
• InChIKey: NBCNUIXYBLFJMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1-methyl-3-nitrobenzene
• IUPAC Traditional name: 2-fluoro-1-methyl-3-nitrobenzene
• Synonyms: 2-Fluoro-3-methylnitrobenzene; 2-fluoro-1-methyl-3-nitrobenzene; 2-Fluoro-3-nitrotoluene

Database IDs

• CAS Number: 437-86-5
• MDL Number: MFCD03412242
• PubChem SID: 160987556
• PubChem CID: 13470957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5693533
• LogD (pH = 7.4): 2.5693533
• Log P: 2.5693533
• Molar Refractivity: 37.6361 cm^3
• Polarizability: 13.727406 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18-19°C; 19 - 21°C
• Boiling Point: 110-111°C; 110-111°C/12mm
• Flash Point: 98°C
• Density: 1.28
• Hydrophobicity(logP): 2.227

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%