methyl 3-methyl-5-nitrobenzoate

• ChemBase ID: 268574
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: [N+](=O)(c1cc(C(=O)OC)cc(c1)C)[O-]
• Canonical SMILES: COC(=O)c1cc(C)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-6-3-7(9(11)14-2)5-8(4-6)10(12)13/h3-5H,1-2H3
• InChIKey: YNBMIFXZVJTHAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-5-nitrobenzoate
• IUPAC Traditional name: methyl 3-methyl-5-nitrobenzoate
• Synonyms: methyl 3-methyl-5-nitrobenzoate

Database IDs

• MDL Number: MFCD12172988
• PubChem SID: 164324484
• PubChem CID: 21129904

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: 50.4492 cm^3
• Polarizability: 18.451777 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.353

Product Information

• Purity: 95%