5-methyl-2-nitrophenol

• ChemBase ID: 92014
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: Oc1cc(ccc1[N+](=O)[O-])C
• Canonical SMILES: Cc1ccc(c(c1)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3
• InChIKey: NQXUSSVLFOBRSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-nitrophenol
• IUPAC Traditional name: 5-methyl-2-nitrophenol
• Synonyms: 2-Hydroxy-4-methylnitrobenzene; 3-Hydroxy-4-nitrotoluene; 6-Nitro-m-cresol; 5-Methyl-2-nitrophenol; 5-Methyl-2-nitrophenol; 3-羟基-4-硝基甲苯; 6-硝基间甲酚; 5-甲基-2-硝基苯酚

Database IDs

• CAS Number: 700-38-9
• EC Number: 211-843-0
• MDL Number: MFCD00007111
• Beilstein Number: 1868030
• PubChem SID: 24848349; 24886558; 162078712
• PubChem CID: 12788

CALCULATED PROPERTIES

• Acid pKa: 6.7448664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0992692
• LogD (pH = 7.4): 1.3981423
• Log P: 2.123086
• Molar Refractivity: 39.4006 cm^3
• Polarizability: 14.61158 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-56 °C; 53-56 °C(lit.); 53-56°C; 53-56°C
• Flash Point: 109 °C; 109°C; 109°C(228°F); 228.2 °F

Safety Information

• Storage Warning: Toxic/Harmful
• RTECS: SM1130950
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2446
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (HPLC); 97%
• Grade: purum
• Linear Formula: CH3C6H3(NO2)OH

DETAILS

MP Biomedicals - 05225230

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 137790

Packaging
25 g in glass bottle