5-chloro-2-methoxy-4-nitroaniline

• ChemBase ID: 83638
• Molecular Formular: C7H7ClN2O3
• Molecular Mass: 202.59508
• Monoisotopic Mass: 202.01451977
• SMILES: [N+](=O)(c1cc(c(cc1Cl)N)OC)[O-]
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1N)Cl
• InChI: InChI=1S/C7H7ClN2O3/c1-13-7-3-6(10(11)12)4(8)2-5(7)9/h2-3H,9H2,1H3
• InChIKey: POKAEVPBUOLQIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxy-4-nitroaniline
• IUPAC Traditional name: 5-chloro-2-methoxy-4-nitroaniline
• Synonyms: 2-Amino-4-chloro-5-nitroanisole; 5-Chloro-4-nitro-o-anisidine; 4-Amino-2-chloro-5-methoxynitrobenzene; 5-Chloro-2-methoxy-4-nitroaniline

Database IDs

• CAS Number: 6259-08-1
• MDL Number: MFCD00126494
• PubChem SID: 162070755
• PubChem CID: 80410

CALCULATED PROPERTIES

• Acid pKa: 17.687918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5306736
• LogD (pH = 7.4): 1.5306774
• Log P: 1.5306774
• Molar Refractivity: 49.3511 cm^3
• Polarizability: 17.899126 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-133°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold