4-chloro-2-methyl-5-nitrophenol

• ChemBase ID: 275528
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1([N+](=O)[O-])cc(c(cc1Cl)C)O
• Canonical SMILES: [O-][N+](=O)c1cc(O)c(cc1Cl)C
• InChI: InChI=1S/C7H6ClNO3/c1-4-2-5(8)6(9(11)12)3-7(4)10/h2-3,10H,1H3
• InChIKey: MODINVZWKNCELC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-5-nitrophenol
• IUPAC Traditional name: 4-chloro-2-methyl-5-nitrophenol
• Synonyms: 4-chloro-2-methyl-5-nitrophenol

Database IDs

• MDL Number: MFCD19381874
• PubChem SID: 164331438
• PubChem CID: 13785667

CALCULATED PROPERTIES

• Acid pKa: 8.344516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.726514
• LogD (pH = 7.4): 2.6807191
• Log P: 2.7271307
• Molar Refractivity: 45.2096 cm^3
• Polarizability: 16.58925 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.97

Product Information

• Purity: 95%