2-methyl-4-nitrophenol

• ChemBase ID: 92035
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: Oc1c(cc(cc1)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C7H7NO3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3
• InChIKey: KDQPMQNHVQVVMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-nitrophenol
• IUPAC Traditional name: 2-methyl-4-nitrophenol
• Synonyms: 2-Methyl-4-nitrophenol; 2-Methyl-4-nitrophenol; 2-甲基-4-硝基苯酚

Database IDs

• CAS Number: 99-53-6
• EC Number: 202-763-7
• MDL Number: MFCD01734013
• PubChem SID: 162078733; 24866464
• PubChem CID: 7442

CALCULATED PROPERTIES

• Acid pKa: 7.46401
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1184256
• LogD (pH = 7.4): 1.8554442
• Log P: 2.123086
• Molar Refractivity: 39.4006 cm^3
• Polarizability: 14.609216 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-98 °C(lit.); 96-98°C
• Hydrophobicity(logP): 2.303

Safety Information

• Storage Warning: Irritant
• RTECS: GP2700000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2446
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2446 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: CH3C6H3(NO2)OH

DETAILS

Sigma Aldrich - 422908

Packaging
25, 100 g in glass bottle