(4-chloro-2-nitrophenyl)methanol

• ChemBase ID: 147422
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1cc(c(cc1Cl)[N+](=O)[O-])CO
• Canonical SMILES: OCc1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H6ClNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-3,10H,4H2
• InChIKey: OAHGNOHGHOTZQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2-nitrophenyl)methanol
• IUPAC Traditional name: (4-chloro-2-nitrophenyl)methanol
• Synonyms: 4-Chloro-2-nitrobenzyl alcohol; 4-氯-2-硝基苯甲醇

Database IDs

• CAS Number: 22996-18-5
• EC Number: 245-374-8
• MDL Number: MFCD00007217
• PubChem SID: 24851313; 162241610
• PubChem CID: 89956

CALCULATED PROPERTIES

• Acid pKa: 14.311283
• 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: 16.64333 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: ClC6H3(NO2)CH2OH

DETAILS

Sigma Aldrich - 188271

Packaging
5, 25 g in glass bottle