methyl 2-methyl-5-nitrobenzoate

• ChemBase ID: 294322
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: O=C(OC)c1cc([N+](=O)[O-])ccc1C
• Canonical SMILES: COC(=O)c1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-6-3-4-7(10(12)13)5-8(6)9(11)14-2/h3-5H,1-2H3
• InChIKey: TVGKPVDDCDQBRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-5-nitrobenzoate
• IUPAC Traditional name: methyl 2-methyl-5-nitrobenzoate
• Synonyms: Methyl 2-methyl-5-nitrobenzoate; 2-Methyl-5-nitro-benzoic acid methyl ester; 2-Methyl-5-nitrobenzoic acid methyl ester; Methyl 2-methyl-5-nitrobenzoate

Database IDs

• CAS Number: 77324-87-9
• MDL Number: MFCD00230865
• PubChem SID: 180679853
• PubChem CID: 4377758

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: 18.452644 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501

Product Information

• Purity: 95+%; 97%; 98%