(5-chloro-2-nitrophenyl)methanol

• ChemBase ID: 88375
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: Clc1cc(c(cc1)[N+](=O)[O-])CO
• Canonical SMILES: OCc1cc(Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO3/c8-6-1-2-7(9(11)12)5(3-6)4-10/h1-3,10H,4H2
• InChIKey: ULYZTHQGJXPEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-nitrophenyl)methanol
• IUPAC Traditional name: (5-chloro-2-nitrophenyl)methanol
• Synonyms: 5-Chloro-2-nitrobenzyl alcohol; (5-Chloro-2-nitrophenyl)methanol; (5-Chloro-2-nitrophenyl)methanol; 4-Chloro-2-(hydroxymethyl)nitrobenzene; 5-Chloro-2-nitrobenzyl alcohol; 5-氯-2-硝基苯甲醇

Database IDs

• CAS Number: 73033-58-6
• EC Number: 277-241-5
• MDL Number: MFCD00007291
• PubChem SID: 24851273; 162075335
• PubChem CID: 556066

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7499249
• LogD (pH = 7.4): 1.7499248
• Log P: 1.7499249
• Molar Refractivity: 43.9992 cm^3
• Polarizability: 16.645205 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.150788

PROPERTIES

Physical Property

• Melting Point: 77-82°C; 78-79 °C(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3

Product Information

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

DETAILS

Sigma Aldrich - 187402

Packaging
10 g in glass bottle