1-fluoro-4-methyl-2-nitrobenzene

• ChemBase ID: 69146
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: c1(cc(c(cc1)F)[N+](=O)[O-])C
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C7H6FNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
• InChIKey: OORBDHOQLZRIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-methyl-2-nitrobenzene
• IUPAC Traditional name: 1-fluoro-4-methyl-2-nitrobenzene
• Synonyms: 1-fluoro-4-methyl-2-nitrobenzene; 4-Fluoro-3-nitrotoluene; 2-Fluoro-5-methylnitrobenzene; 4-Fluoro-3-nitrotoluene 99%

Database IDs

• CAS Number: 446-11-7
• MDL Number: MFCD00007060
• PubChem SID: 162034875
• PubChem CID: 136287

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: 13.725775 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-30°C; 29 - 30°C
• Boiling Point: 241°C
• Density: 1.262
• Refractive Index: 1.524
• Hydrophobicity(logP): 2.227

Safety Information

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

Product Information

• Purity: 95%; 95+%; 98%