3-methyl-2-nitrophenol

• ChemBase ID: 68795
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(c(c(ccc1)C)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1c(C)cccc1O
• InChI: InChI=1S/C7H7NO3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3
• InChIKey: QIORDSKCCHRSSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-nitrophenol
• IUPAC Traditional name: 3-methyl-2-nitrophenol
• Synonyms: 3-Hydroxy-2-nitrotoluene; 3-Methyl-2-nitrophenol; 2-Hydroxy-6-methylnitrobenzene; 2-Nitro-3-hydroxytoluene; NSC 41206; 2-Nitro-3-methylphenol; 2-Nitro-m-cresol; 3-Methyl-2-nitrophenol; 2-硝基间甲酚; 3-羟基-2-硝基甲苯; 3-甲基-2-硝基苯酚

Database IDs

• CAS Number: 4920-77-8
• EC Number: 225-546-9
• MDL Number: MFCD00007125
• Beilstein Number: 2047479
• PubChem SID: 162034525; 24886557; 24849889
• PubChem CID: 21026

CALCULATED PROPERTIES

• Acid pKa: 6.8144693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1027112
• LogD (pH = 7.4): 1.4516461
• Log P: 2.123086
• Molar Refractivity: 39.4006 cm^3
• Polarizability: 14.613344 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Solid
• Melting Point: 35-39 °C(lit.); 35-39°C; 36-41 °C; 38 - 39°C
• Boiling Point: 106-108 °C/9.5 mmHg(lit.); 106-108°C/9.5mm
• Flash Point: 107°C
• Hydrophobicity(logP): 2.273

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2446
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• 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
• RID/ADR: UN 2446 6.1/PG 3

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 97%; 99%
• Grade: purum
• Linear Formula: CH3C6H3(NO2)OH

DETAILS

Sigma Aldrich - 160741

Packaging
1, 10, 50 g in glass bottle

Toronto Research Chemicals - M324650

A nitrophenol derivative as antitumor agent.

REFERENCES

• Dimmock, et al.: J. Sci. Food Agric., 18, 368 (1967)
• Beyrich, T., et al.: Pharmazie, 38, 223 (1967)