methyl 2-(4,5-dichloro-2-nitrophenyl)acetate

• ChemBase ID: 42185
• Molecular Formular: C9H7Cl2NO4
• Molecular Mass: 264.06218
• Monoisotopic Mass: 262.97521307
• SMILES: c1(c(cc(c(c1)CC(=O)OC)[N+](=O)[O-])Cl)Cl
• Canonical SMILES: COC(=O)Cc1cc(Cl)c(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H7Cl2NO4/c1-16-9(13)3-5-2-6(10)7(11)4-8(5)12(14)15/h2,4H,3H2,1H3
• InChIKey: UXNCYKUTRKLPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4,5-dichloro-2-nitrophenyl)acetate
• IUPAC Traditional name: methyl 2-(4,5-dichloro-2-nitrophenyl)acetate
• Synonyms: Methyl 2-(4,5-dichloro-2-nitrophenyl)acetate

Database IDs

• CAS Number: 286949-63-1
• MDL Number: MFCD03425813
• PubChem SID: 162046948
• PubChem CID: 2764306

CALCULATED PROPERTIES

• Acid pKa: 19.025959
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9049616
• LogD (pH = 7.4): 2.9049616
• Log P: 2.9049616
• Molar Refractivity: 59.069 cm^3
• Polarizability: 22.504639 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 69 °C; 66-69°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%