methyl 4-methyl-3-nitrobenzoate

• ChemBase ID: 69902
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: C(=O)(c1cc(c(cc1)C)[N+](=O)[O-])OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H9NO4/c1-6-3-4-7(9(11)14-2)5-8(6)10(12)13/h3-5H,1-2H3
• InChIKey: YFPBHPCMYFCRKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-3-nitrobenzoate
• IUPAC Traditional name: methyl 4-methyl-3-nitrobenzoate
• Synonyms: Methyl 3-nitro-p-toluate; Methyl 4-methyl-3-nitrobenzoate; 4-Methyl-3-nitrobenzoic acid methyl ester; Methyl 4-methyl-3-nitrobenzoate; 3-硝基-4-甲基苯甲酸甲酯; 4-甲基-3-硝基苯甲酸甲酯

Database IDs

• CAS Number: 7356-11-8
• EC Number: 230-886-6
• MDL Number: MFCD00130054
• PubChem SID: 162035627; 24882485
• PubChem CID: 81816

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: 18.453375 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-53°C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-43
• Safety Statements: 37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 98%; 99%
• Empirical Formula (Hill Notation): C9H9NO4

DETAILS

Sigma Aldrich - 632171

Packaging
5 g in glass bottle