5-chloro-4-methoxy-2-nitroaniline

• ChemBase ID: 53410
• Molecular Formular: C7H7ClN2O3
• Molecular Mass: 202.59508
• Monoisotopic Mass: 202.01451977
• SMILES: c1([N+](=O)[O-])cc(c(cc1N)Cl)OC
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1Cl)N
• InChI: InChI=1S/C7H7ClN2O3/c1-13-7-3-6(10(11)12)5(9)2-4(7)8/h2-3H,9H2,1H3
• InChIKey: ZQLCLMUXVDGVAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-methoxy-2-nitroaniline
• IUPAC Traditional name: 5-chloro-4-methoxy-2-nitroaniline
• Synonyms: 5-Chloro-4-methoxy-2-nitroaniline; 4-Amino-2-chloro-5-nitroanisole; 2-Amino-4-chloro-5-methoxynitrobenzene; 5-Chloro-4-methoxy-2-nitroaniline 95+%

Database IDs

• CAS Number: 160088-54-0
• MDL Number: MFCD17167326
• PubChem SID: 162058173
• PubChem CID: 10104325

CALCULATED PROPERTIES

• Acid pKa: 16.331451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1806765
• LogD (pH = 7.4): 2.1806774
• Log P: 2.1806774
• Molar Refractivity: 49.3511 cm^3
• Polarizability: 17.895653 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 139 °C; 138-139°C

Safety Information

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

Product Information

• Purity: >95%