2-amino-6-chloro-4-nitrophenol

• ChemBase ID: 76561
• Molecular Formular: C6H5ClN2O3
• Molecular Mass: 188.5685
• Monoisotopic Mass: 187.99886971
• SMILES: [N+](=O)(c1cc(c(c(c1)N)O)Cl)[O-]
• Canonical SMILES: Nc1cc(cc(c1O)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H5ClN2O3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H,8H2
• InChIKey: TWLMSPNQBKSXOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chloro-4-nitrophenol
• IUPAC Traditional name: 2-amino-6-chloro-4-nitrophenol
• Synonyms: 2-Amino-6-chloro-4-nitrophenol; 2-Amino-6-chloro-4-nitrophenol; 3-Chloro-2-hydroxy-5-nitroaniline

Database IDs

• CAS Number: 6358-09-4
• MDL Number: MFCD00035767
• PubChem SID: 162041465
• PubChem CID: 4679699

CALCULATED PROPERTIES

• Acid pKa: 6.4570394
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.339571
• LogD (pH = 7.4): 0.42230442
• Log P: 1.3847834
• Molar Refractivity: 43.8646 cm^3
• Polarizability: 16.019592 Å^3
• Polar Surface Area: 89.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%