(2-nitrophenyl)methanol

• ChemBase ID: 69909
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: C(c1c(cccc1)[N+](=O)[O-])O
• Canonical SMILES: OCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2
• InChIKey: BWRBVBFLFQKBPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-nitrophenyl)methanol
• IUPAC Traditional name: 2-nitrobenzyl alcohol; (2-nitrophenyl)methanol
• Synonyms: 2-Nitrobenzyl alcohol 98%; 2-Nitrobenzyl alcohol; 2-Nitrobenzyl alcohol; 2-硝基苯甲醇

Database IDs

• CAS Number: 612-25-0; 612-25-9
• EC Number: 210-302-6
• MDL Number: MFCD00007186
• Beilstein Number: 2046649
• PubChem SID: 24897478; 24886513; 162035634
• PubChem CID: 11923

CALCULATED PROPERTIES

• Acid pKa: 14.279939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1458802
• LogD (pH = 7.4): 1.1458802
• Log P: 1.1458802
• Molar Refractivity: 39.1944 cm^3
• Polarizability: 14.690268 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-72 °C; 69-72 °C(lit.); 69-74°C; 70-74°C
• Boiling Point: 270 °C(lit.); 270°C; 270°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: DP0657050
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 97%
• Grade: purum
• Linear Formula: O2NC6H4CH2OH

DETAILS

Sigma Aldrich - N12805

Packaging
25, 100 g in glass bottle

REFERENCES

• Photosensitive protecting reagent for alcohols, acids, phenols etc., cf 4,5-Dimethoxy-2-nitrobenzyl alcohol, L00719. Bis(2-nitrobenzyl) acetals of carbonyl compounds, prepared by acetalization in the presence of 2,2-dimethoxypropane, are cleaved photochemically: J. Chem. Soc., Chem. Commun., 1828 (1985). For reviews of photoremovable groups in organic synthesis, see: Synthesis, 1 (1980); Org. Photochem., 9, 225 (1987).