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

• ChemBase ID: 112991
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: C(=NNc1ccc(cc1)OC)(C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)C(=NNc1ccc(cc1)OC)Cl
• InChI: InChI=1S/C11H13ClN2O3/c1-3-17-11(15)10(12)14-13-8-4-6-9(16-2)7-5-8/h4-7,13H,3H2,1-2H3
• InChIKey: ATNPZEGMKLGIFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 473927-63-8; 27143-07-3
• MDL Number: MFCD00446053; MFCD02852962
• PubChem SID: 162097678
• PubChem CID: 21829645

CALCULATED PROPERTIES

• Acid pKa: 11.025967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9628055
• LogD (pH = 7.4): 2.9627059
• Log P: 2.9628067
• Molar Refractivity: 66.0157 cm^3
• Polarizability: 24.764936 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C

Product Information

• Purity: >95%; 95+%; 98%