4-methyl-3-nitrophenol

• ChemBase ID: 68650
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(cc(c(cc1)C)[N+](=O)[O-])O
• Canonical SMILES: Oc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H7NO3/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,9H,1H3
• InChIKey: BQEXDUKMTVYBRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-nitrophenol
• IUPAC Traditional name: 3-nitro-P-cresol
• Synonyms: 4-Methyl-3-nitrophenol; 4-Hydroxy-2-nitrotoluene 97%; 4-Methyl-3-nitrophenol; 3-Nitro-4-methylphenol; 3-Nitro-4-methylphenol; 4-Hydroxy-2-nitrotoluene; 4-Methyl-5-nitrophenol; NSC 41205; 3-Nitro-p-cresol; 4-Methyl-3-nitrophenol; 4-甲基-3-硝基酚; 3-硝基对甲基苯酚; 4-甲基-3-硝基苯酚

Database IDs

• CAS Number: 2042-14-0
• EC Number: 218-044-6
• MDL Number: MFCD00007244
• PubChem SID: 162034380; 24848433
• PubChem CID: 16271

CALCULATED PROPERTIES

• Acid pKa: 8.450211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1226027
• LogD (pH = 7.4): 2.0862913
• Log P: 2.123086
• Molar Refractivity: 39.4006 cm^3
• Polarizability: 14.610109 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Pale Yellow Crystalline Solid; Powder
• Melting Point: 66-68°C; 77-81°C; 78-81 °C(lit.)
• Hydrophobicity(logP): 2.273

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 2446; UN2446
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H332-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2446 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: CH3C6H3(NO2)OH

DETAILS

Sigma Aldrich - 139815

Packaging
25 g in glass bottle
Application
Reactant for:
• Protein micro- and nanopatterning1
• Preparation of biologically and pharmacologically active molecules2,3
• Selective tetrahydropyranylation under non-acidic Mitsunobu conditions4