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

• ChemBase ID: 40710
• Molecular Formular: C11H12ClN3O5
• Molecular Mass: 301.68308
• Monoisotopic Mass: 301.04654818
• SMILES: c1c(cc(c(c1)N/N=C(\C(=O)OCC)/Cl)[N+](=O)[O-])OC
• Canonical SMILES: CCOC(=O)/C(=N\Nc1ccc(cc1[N+](=O)[O-])OC)/Cl
• InChI: InChI=1S/C11H12ClN3O5/c1-3-20-11(16)10(12)14-13-8-5-4-7(19-2)6-9(8)15(17)18/h4-6,13H,3H2,1-2H3/b14-10+
• InChIKey: IGYCEGYJFMGCFG-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 119750-09-3
• MDL Number: MFCD06200941; MFCD08445592
• PubChem SID: 162045473
• PubChem CID: 5885010

CALCULATED PROPERTIES

• Acid pKa: 6.9083195
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5364597
• LogD (pH = 7.4): 2.963532
• Log P: 3.5527909
• Molar Refractivity: 73.3404 cm^3
• Polarizability: 26.793043 Å^3
• Polar Surface Area: 105.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%