(3-nitrophenyl)methanol

• ChemBase ID: 89445
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: OCc1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: OCc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2
• InChIKey: CWNPOQFCIIFQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-nitrophenyl)methanol
• IUPAC Traditional name: 3-nitrobenzyl alcohol
• Synonyms: (3-nitrophenyl)methanol; NOBA; 3-Nitrobenzyl alcohol; m-NITROBENZYL ALCOHOL; m-Nitrobenzyl alcohol; Benzyl alcohol, m-nitro; 3-Nitrobenzyl alcohol; Benzenemethanol, 3-nitro-; 3-Nitrobenzenemethanol; 3-Nitrobenzyl alcohol; (3-Nitrophenyl)methanol; 3-(Hydroxymethyl)nitrobenzene; 3-Nitrobenzyl alcohol 97%; 3-硝基苯甲醇; 3-硝基苄醇

Database IDs

• CAS Number: 619-25-0
• EC Number: 210-588-2
• MDL Number: MFCD00007273
• Beilstein Number: 2044769
• PubChem SID: 162076325; 24886515; 24848758; 24886514
• PubChem CID: 69267
• Chemspider ID: 62479
• Wikipedia Title: 3-Nitrobenzyl_alcohol

CALCULATED PROPERTIES

• Acid pKa: 14.596272
• 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: 14.689843 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid
• Melting Point: 29-33°C; 30-32 °C; 30–32 °C; 30-32 °C(lit.); 30-32°C; 31 - 32°C
• Boiling Point: 175–180 °C; 175-180 °C/3 mmHg(lit.); 175-180°C/3mm; 175-180°C/3mm
• Flash Point: >110°C(230°F); 112 °C; 112°C; 233.6 °F
• Density: 1.29; 1.29 g/mL; 1.29 g/mL at 20 °C(lit.); 1.300
• Refractive Index: 1.5730; 1.5755
• Hydrophobicity(logP): 0.847

Safety Information

• Storage Warning: Irritant
• RTECS: DP0657000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥90% (HPLC); ≥99.5%; ≥99.5% (GC); 95%; 98%; 99+%
• Grade: for mass spectrometry; technical
• Linear Formula: O2NC6H4CH2OH

DETAILS

Sigma Aldrich - 146056

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 73148

Other Notes
Matrix used in fast atom bombardment mass spectrometry1,2,3