2-methyl-5-nitrophenol

• ChemBase ID: 69332
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(c(ccc(c1)[N+](=O)[O-])C)O
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3
• InChIKey: UMFDLIXUUJMPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-nitrophenol
• IUPAC Traditional name: phenol, 2-methyl-5-nitro-
• Synonyms: 2-Methyl-5-nitrophenol; 2-Methyl-5-nitrophenol; 2-Hydroxy-4-nitrotoluene; 5-Nitro-o-cresol; 5-硝基邻甲酚; 2-甲基-5-硝基苯酚

Database IDs

• CAS Number: 5428-54-6
• EC Number: 226-580-7
• MDL Number: MFCD00043909
• PubChem SID: 162035059; 24866484
• PubChem CID: 93576

CALCULATED PROPERTIES

• Acid pKa: 8.310174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1224189
• LogD (pH = 7.4): 2.07309
• Log P: 2.123086
• Molar Refractivity: 39.4006 cm^3
• Polarizability: 14.609723 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-115 °C(lit.); 111-115°C; 114 - 115°C; 116-120°C
• Boiling Point: 180°C/15mm; 180°C/15mm
• Hydrophobicity(logP): 2.303

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• 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; 26-36/37
• TSCA Listed: false; 是
• 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+%; 97%; 98%
• Linear Formula: CH3C6H3(NO2)OH

DETAILS

Sigma Aldrich - 423289

Packaging
5 g in glass bottle