methyl 2,6-dichloro-4-nitrobenzoate

• ChemBase ID: 78136
• Molecular Formular: C8H5Cl2NO4
• Molecular Mass: 250.0356
• Monoisotopic Mass: 248.95956301
• SMILES: Clc1cc(cc(c1C(=O)OC)Cl)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1c(Cl)cc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C8H5Cl2NO4/c1-15-8(12)7-5(9)2-4(11(13)14)3-6(7)10/h2-3H,1H3
• InChIKey: IHHIKOHTZXBYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-dichloro-4-nitrobenzoate
• IUPAC Traditional name: methyl 2,6-dichloro-4-nitrobenzoate
• Synonyms: 3,5-Dichloro-4-(methoxycarbonyl)nitrobenzene; Methyl 2,6-dichloro-4-nitrobenzoate

Database IDs

• PubChem SID: 162104387
• PubChem CID: 22571909

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1247964
• LogD (pH = 7.4): 3.1247964
• Log P: 3.1247964
• Molar Refractivity: 55.0176 cm^3
• Polarizability: 20.691298 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant