methyl 2-methyl-3-nitrobenzoate

• ChemBase ID: 69852
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: C(=O)(c1c(c(ccc1)[N+](=O)[O-])C)OC
• Canonical SMILES: COC(=O)c1cccc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-6-7(9(11)14-2)4-3-5-8(6)10(12)13/h3-5H,1-2H3
• InChIKey: CRZGFIMLHZTLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-3-nitrobenzoate
• IUPAC Traditional name: methyl 2-methyl-3-nitrobenzoate
• Synonyms: Methyl 3-nitro-o-toluate; Methyl 2-methyl-3-nitrobenzoate; 2-Methyl-3-nitrobenzoic acid methyl ester; Methyl 2-methyl-3-nitrobenzoate; 3-(Methoxycarbonyl)-2-methylnitrobenzene; 2-(Methoxycarbonyl)-6-nitrotoluene; 3-硝基-2-甲基苯甲酸甲酯; 2-甲基-3-硝基苯甲酸甲酯

Database IDs

• CAS Number: 59382-59-1
• MDL Number: MFCD00082564
• Beilstein Number: 1964020
• PubChem SID: 162035577; 24862702; 24885554
• PubChem CID: 601165

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4301283
• LogD (pH = 7.4): 2.4301283
• Log P: 2.4301283
• Molar Refractivity: 49.445 cm^3
• Polarizability: 18.454342 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-65 °C(lit.); 62-65°C; 62-65°C; 64-68 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (GC); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: CH3C6H3(NO2)CO2CH3

DETAILS

Sigma Aldrich - 366765

Packaging
25 g in glass bottle