3-methyl-4-nitrophenol

• ChemBase ID: 70218
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(cc(c(cc1)[N+](=O)[O-])C)O
• Canonical SMILES: Oc1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3
• InChIKey: PIIZYNQECPTVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-nitrophenol
• IUPAC Traditional name: 3-methyl-4-nitrophenol
• Synonyms: 2-NITRO-5-HYDROXYTOLUENE; 4-Nitro-m-cresol; 5-Hydroxy-2-nitrotoluene; 3-Methyl-4-nitrophenol; 3-Methyl-4-nitrophenol; 4-硝基间甲酚; 5-羟基-2-硝基甲苯; 3-甲基-4-硝基苯酚

Database IDs

• CAS Number: 2581-34-2
• EC Number: 219-952-5
• MDL Number: MFCD00007333
• Beilstein Number: 1868105
• PubChem SID: 24897086; 162035941; 24897396
• PubChem CID: 17412

CALCULATED PROPERTIES

• Acid pKa: 7.2299776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1151307
• LogD (pH = 7.4): 1.7333261
• Log P: 2.123086
• Molar Refractivity: 39.4006 cm^3
• Polarizability: 14.610103 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-130 °C(lit.); 126-130°C; 127-129°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: GP2625000
• European Hazard Symbols: X; 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; 22-36/37/38; R:22
• Safety Statements: 26-36/37; S:36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-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: 95+%; 98%
• Grade: analytical standard
• Packaging: ampule of 1000 mg
• Linear Formula: CH3C6H3(NO2)OH

DETAILS

MP Biomedicals - 05222217

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M62654

Packaging
100 g in glass bottle