2-methyl-3-nitrophenol

• ChemBase ID: 84794
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: [N+](=O)(c1c(c(ccc1)O)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C)O
• InChI: InChI=1S/C7H7NO3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3
• InChIKey: GAKLFAZBKQGUBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-nitrophenol
• IUPAC Traditional name: 2-methyl-3-nitrophenol
• Synonyms: 2-Methyl-3-nitrophenol; 3-NITRO-2-METHYL PHENOL; 2-Methyl-3-nitrophenol; 2-Hydroxy-6-nitrotoluene; 3-Nitro-o-cresol; 2-Methyl-3-nitrophenol 98%; 2-羟基-6-硝基甲苯; 3-硝基邻甲苯酚; 2-甲基-3-硝基苯酚

Database IDs

• CAS Number: 5460-31-1
• EC Number: 226-739-0
• MDL Number: MFCD00007241
• Beilstein Number: 1946057
• PubChem SID: 162071910; 24846748
• PubChem CID: 79579

CALCULATED PROPERTIES

• Acid pKa: 8.467825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1226218
• LogD (pH = 7.4): 2.0876942
• Log P: 2.123086
• Molar Refractivity: 39.4006 cm^3
• Polarizability: 14.611446 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-148 °C(lit.); 148-152°C; 150 - 152°C; 150-151°C
• Hydrophobicity(logP): 2.223

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X; Harmful (Xn)
• 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
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H311-H302-H332-H315-H319-H335
• GHS Precautionary statements: P261-P280-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%; 96%; 98%
• Linear Formula: CH3C6H3(NO2)OH

DETAILS

MP Biomedicals - 05224977

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 106941

Packaging
10 g in glass bottle