methyl 2-(4-chloro-3-nitrophenyl)acetate

• ChemBase ID: 90180
• Molecular Formular: C9H8ClNO4
• Molecular Mass: 229.61712
• Monoisotopic Mass: 229.01418542
• SMILES: O=C(Cc1cc(c(cc1)Cl)[N+](=O)[O-])OC
• Canonical SMILES: COC(=O)Cc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H8ClNO4/c1-15-9(12)5-6-2-3-7(10)8(4-6)11(13)14/h2-4H,5H2,1H3
• InChIKey: LOJNXJAUOTWCJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-chloro-3-nitrophenyl)acetate
• IUPAC Traditional name: methyl 2-(4-chloro-3-nitrophenyl)acetate
• Synonyms: Methyl 4-chloro-3-nitrophenylacetate

Database IDs

• MDL Number: MFCD08059567
• PubChem SID: 162077020
• PubChem CID: 12069505

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.300917
• LogD (pH = 7.4): 2.300917
• Log P: 2.300917
• Molar Refractivity: 54.2642 cm^3
• Polarizability: 20.53074 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true