1-fluoro-3-methyl-5-nitrobenzene

• ChemBase ID: 68799
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: c1(cc(cc(c1)[N+](=O)[O-])F)C
• Canonical SMILES: Cc1cc(F)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6FNO2/c1-5-2-6(8)4-7(3-5)9(10)11/h2-4H,1H3
• InChIKey: IPMURRZVEWZEPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-methyl-5-nitrobenzene
• IUPAC Traditional name: 1-fluoro-3-methyl-5-nitrobenzene
• Synonyms: 1-fluoro-3-methyl-5-nitrobenzene; 3-Fluoro-5-Methylnitrobenzene; 3-Fluoro-5-nitrotoluene

Database IDs

• CAS Number: 499-08-1
• MDL Number: MFCD06797943
• PubChem SID: 162034529
• PubChem CID: 15065244

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: 13.7254 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.527

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%