(2-chloro-5-nitrophenyl)methanol

• ChemBase ID: 87064
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: [N+](=O)(c1ccc(c(c1)CO)Cl)[O-]
• Canonical SMILES: OCc1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-3,10H,4H2
• InChIKey: NNLQYDLTFRXAKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-5-nitrophenyl)methanol
• IUPAC Traditional name: (2-chloro-5-nitrophenyl)methanol
• Synonyms: 2-Chloro-5-nitrobenzyl alcohol; (2-chloro-5-nitrophenyl)methanol; 2-氯-5-硝基苯甲醇

Database IDs

• CAS Number: 80866-80-4
• EC Number: 279-584-6
• MDL Number: MFCD00007297
• Beilstein Number: 3248759
• PubChem SID: 162074180; 24851359
• PubChem CID: 555722

CALCULATED PROPERTIES

• Acid pKa: 14.309307
• 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: 16.649313 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-79 °C(lit.); 75-79°C; 77 - 79°C
• Hydrophobicity(logP): 1.56

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: ClC6H3(NO2)CH2OH

DETAILS

Sigma Aldrich - 188964

Packaging
2, 10 g in glass bottle