4-methyl-2-nitrophenol

• ChemBase ID: 3732
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: Cc1ccc(O)c(c1)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3
• InChIKey: SYDNSSSQVSOXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-nitrophenol
• IUPAC Traditional name: 2-nitro-P-cresol; C7H7NO3
• Synonyms: 4-HYDROXY-3-NITROTOLUENE; 4-Methyl-2-nitrophenol; 2-Nitro-P-Cresol; 2-Nitro-p-cresol; 4-Methyl-2-nitrophenol; 4-Hydroxy-3-nitrotoluene; 2-硝基对甲苯酚; 4-甲基-2-硝基苯酚

Database IDs

• CAS Number: 119-33-5
• EC Number: 204-315-6
• MDL Number: MFCD00007120
• Beilstein Number: 1868022
• PubChem SID: 160967170; 24897088; 46504683
• PubChem CID: 8391

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.017287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1101964
• LogD (pH = 7.4): 1.5986071
• Log P: 2.123086
• Molar Refractivity: 39.4006 cm^3
• Polarizability: 14.611101 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.29
• LOG S: -1.83
• Solubility (Water): 2.26e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 32-35 °C(lit.); 32-35°C; 32-35°C
• Boiling Point: 125 °C/22 mmHg(lit.); 125°C/22mm; 125°C/22mm
• Flash Point: 108 °C; 108°C; 108°C(226°F); 226.4 °F
• Density: 1.24 g/mL at 25 °C(lit.); 1.240

Safety Information

• Storage Warning: Toxic/Irritant/Store under Argon
• RTECS: GP2800000
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 2446
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2446 6.1/PG 3

Product Information

• Purity: 97%; 99%
• Linear Formula: CH3C6H3(NO2)OH

DETAILS

MP Biomedicals - 02155610

(2-Nitro-p-cresol)

MP Biomedicals - 05202598

MP Biomedicals Rare Chemical collection

DrugBank - DB04110

Drug information: experimental

Sigma Aldrich - M62808

Packaging
25 g in glass bottle