ethyl 2-chloro-2-[2-(4-chloro-2-nitrophenyl)hydrazin-1-ylidene]acetate

• ChemBase ID: 77640
• Molecular Formular: C10H9Cl2N3O4
• Molecular Mass: 306.10216
• Monoisotopic Mass: 304.99701114
• SMILES: Clc1ccc(c(c1)[N+](=O)[O-])N/N=C(\Cl)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=N/Nc1ccc(cc1[N+](=O)[O-])Cl)/Cl
• InChI: InChI=1S/C10H9Cl2N3O4/c1-2-19-10(16)9(12)14-13-7-4-3-6(11)5-8(7)15(17)18/h3-5,13H,2H2,1H3
• InChIKey: ALNGIPRGCSMJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-2-[2-(4-chloro-2-nitrophenyl)hydrazin-1-ylidene]acetate
• IUPAC Traditional name: ethyl 2-chloro-2-[2-(4-chloro-2-nitrophenyl)hydrazin-1-ylidene]acetate
• Synonyms: Ethyl chloro[2-(4-chloro-2-nitrophenyl)hydrazono]acetate

Database IDs

• CAS Number: 112091-27-7
• MDL Number: MFCD06200942
• PubChem SID: 162042512
• PubChem CID: 5706802

CALCULATED PROPERTIES

• Acid pKa: 6.12113
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.223224
• LogD (pH = 7.4): 3.1419551
• Log P: 4.314507
• Molar Refractivity: 71.682 cm^3
• Polarizability: 26.196213 Å^3
• Polar Surface Area: 96.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-105°C

Safety Information

• Storage Warning: Irritant