4-fluoro-5-methyl-2-nitroaniline

• ChemBase ID: 53438
• Molecular Formular: C7H7FN2O2
• Molecular Mass: 170.1410832
• Monoisotopic Mass: 170.04915569
• SMILES: c1([N+](=O)[O-])cc(c(cc1N)C)F
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(cc1N)C
• InChI: InChI=1S/C7H7FN2O2/c1-4-2-6(9)7(10(11)12)3-5(4)8/h2-3H,9H2,1H3
• InChIKey: CLZLGCQRNQTZRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-5-methyl-2-nitroaniline
• IUPAC Traditional name: 4-fluoro-5-methyl-2-nitroaniline
• Synonyms: 4-Fluoro-5-methyl-2-nitroaniline; 5-Amino-2-fluoro-4-nitrotoluene; 2-Amino-5-fluoro-4-methylnitrobenzene; 4-Fluoro-5-methyl-2-nitroaniline 95+%

Database IDs

• CAS Number: 97389-10-1
• MDL Number: MFCD17167314
• PubChem SID: 162058201
• PubChem CID: 13398814

CALCULATED PROPERTIES

• Acid pKa: 16.043854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3904269
• LogD (pH = 7.4): 2.3904274
• Log P: 2.3904274
• Molar Refractivity: 43.3407 cm^3
• Polarizability: 14.902618 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C

Safety Information

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

Product Information

• Purity: >95%