(2-chloro-3-nitrophenyl)methanol

• ChemBase ID: 806443
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: C(O)c1c(c(ccc1)[N+](=O)[O-])Cl
• Canonical SMILES: OCc1cccc(c1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO3/c8-7-5(4-10)2-1-3-6(7)9(11)12/h1-3,10H,4H2
• InChIKey: MOCPJIDJALBRIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-3-nitrophenyl)methanol
• IUPAC Traditional name: (2-chloro-3-nitrophenyl)methanol
• Synonyms: (2-CHLORO-3-NITROPHENYL)METHANOL

Database IDs

• CAS Number: 89639-98-5

CALCULATED PROPERTIES

• Polarizability: 16.676287 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.347662
• 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

PROPERTIES

Product Information

• Purity: 98%