(4-chloro-3-nitrophenyl)methanol

• ChemBase ID: 149348
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1cc(c(cc1CO)[N+](=O)[O-])Cl
• Canonical SMILES: OCc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H6ClNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-3,10H,4H2
• InChIKey: QLLRQJDSYJIXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-nitrophenyl)methanol
• IUPAC Traditional name: (4-chloro-3-nitrophenyl)methanol
• Synonyms: 4-Chloro-3-nitrobenzyl alcohol; (4-chloro-3-nitrophenyl)methanol; 4-氯-3-硝基苯甲醇; 4-氯-3-硝基苄醇

Database IDs

• CAS Number: 55912-20-4
• EC Number: 259-901-4
• MDL Number: MFCD00007086
• PubChem SID: 162243515; 24851095
• PubChem CID: 91933

CALCULATED PROPERTIES

• Acid pKa: 14.570331
• 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: 16.671291 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64 °C(lit.); 62-64°C; 64 - 66°C
• Hydrophobicity(logP): 1.36

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43-51
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335-H411
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338

Product Information

• Purity: 95%; 98%
• Linear Formula: ClC6H3(NO2)CH2OH

DETAILS

Sigma Aldrich - 184160

Packaging
5, 25 g in glass bottle