4-hydroxy-3-nitrobenzonitrile

• ChemBase ID: 140232
• Molecular Formular: C7H4N2O3
• Molecular Mass: 164.11826
• Monoisotopic Mass: 164.022192
• SMILES: c1cc(c(cc1C#N)[N+](=O)[O-])O
• Canonical SMILES: N#Cc1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C7H4N2O3/c8-4-5-1-2-7(10)6(3-5)9(11)12/h1-3,10H
• InChIKey: INBLGVOPOSGVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-nitrobenzonitrile
• IUPAC Traditional name: 4-hydroxy-3-nitrobenzonitrile
• Synonyms: 4-Hydroxy-3-nitrobenzonitrile; 4-hydroxy-3-nitrobenzonitrile; 4-羟基-3-硝基苯甲腈

Database IDs

• CAS Number: 3272-08-0
• EC Number: 221-899-8
• MDL Number: MFCD00070775
• PubChem SID: 162234476; 24861261
• PubChem CID: 76758

CALCULATED PROPERTIES

• Acid pKa: 5.006537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86432266
• LogD (pH = 7.4): -0.39778534
• Log P: 1.4657608
• Molar Refractivity: 40.081 cm^3
• Polarizability: 14.72583 Å^3
• Polar Surface Area: 87.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C; 146-148 °C(lit.)
• Hydrophobicity(logP): 1.563

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: HOC6H3(NO2)CN

DETAILS

Sigma Aldrich - 344575

Packaging
25 g in glass bottle