(2-chloro-4-nitrophenyl)methanol

• ChemBase ID: 244888
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: [N+](=O)(c1cc(c(cc1)CO)Cl)[O-]
• Canonical SMILES: OCc1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO3/c8-7-3-6(9(11)12)2-1-5(7)4-10/h1-3,10H,4H2
• InChIKey: XHIXVZHYFBOAJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-4-nitrophenyl)methanol
• IUPAC Traditional name: (2-chloro-4-nitrophenyl)methanol
• Synonyms: (2-chloro-4-nitrophenyl)methanol

Database IDs

• CAS Number: 52301-88-9
• MDL Number: MFCD09998267
• PubChem SID: 164300798
• PubChem CID: 104147

CALCULATED PROPERTIES

• Acid pKa: 14.432709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7499249
• LogD (pH = 7.4): 1.7499249
• Log P: 1.7499249
• Molar Refractivity: 43.9992 cm^3
• Polarizability: 16.648329 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.56

Product Information

• Purity: 95%; 95+%