(3-chloro-2-nitrophenyl)methanol

• ChemBase ID: 142266
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1cc(c(c(c1)Cl)[N+](=O)[O-])CO
• Canonical SMILES: OCc1cccc(c1[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H6ClNO3/c8-6-3-1-2-5(4-10)7(6)9(11)12/h1-3,10H,4H2
• InChIKey: ZSMDJSXEFYWXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2-nitrophenyl)methanol
• IUPAC Traditional name: (3-chloro-2-nitrophenyl)methanol
• Synonyms: 3-Chloro-2-nitrobenzyl alcohol; 3-氯-2-硝基苯甲醇

Database IDs

• CAS Number: 77158-86-2
• MDL Number: MFCD04038814
• PubChem SID: 162236496; 24883408
• PubChem CID: 10012695

CALCULATED PROPERTIES

• Acid pKa: 14.281606
• 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: 16.67226 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-69 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 647586

Packaging
1, 5 g in glass bottle