methyl 2,4-dimethyl-5-nitrobenzoate

• ChemBase ID: 268138
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: [N+](=O)(c1cc(c(cc1C)C)C(=O)OC)[O-]
• Canonical SMILES: COC(=O)c1cc([N+](=O)[O-])c(cc1C)C
• InChI: InChI=1S/C10H11NO4/c1-6-4-7(2)9(11(13)14)5-8(6)10(12)15-3/h4-5H,1-3H3
• InChIKey: QAORUQFQPFOSBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dimethyl-5-nitrobenzoate
• IUPAC Traditional name: methyl 2,4-dimethyl-5-nitrobenzoate
• Synonyms: methyl 2,4-dimethyl-5-nitrobenzoate

Database IDs

• MDL Number: MFCD00184976
• PubChem SID: 164324048
• PubChem CID: 10921732

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9435496
• LogD (pH = 7.4): 2.9435496
• Log P: 2.9435496
• Molar Refractivity: 55.4904 cm^3
• Polarizability: 20.206232 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 2.772

Product Information

• Purity: 95%