(3-chloro-4-nitrophenyl)methanol

• ChemBase ID: 247887
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: [N+](=O)(c1c(cc(cc1)CO)Cl)[O-]
• Canonical SMILES: OCc1ccc(c(c1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO3/c8-6-3-5(4-10)1-2-7(6)9(11)12/h1-3,10H,4H2
• InChIKey: ZJVGZPXKLAORCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-nitrophenyl)methanol
• IUPAC Traditional name: (3-chloro-4-nitrophenyl)methanol
• Synonyms: (3-chloro-4-nitrophenyl)methanol

Database IDs

• MDL Number: MFCD11848698
• PubChem SID: 164303797
• PubChem CID: 13843957

CALCULATED PROPERTIES

• Acid pKa: 14.686118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7499249
• LogD (pH = 7.4): 1.7499249
• Log P: 1.7499249
• Molar Refractivity: 45.0034 cm^3
• Polarizability: 16.67191 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.41

Product Information

• Purity: 95%