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

• ChemBase ID: 40712
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: C(=N\Nc1ccc(cc1)C)(\C(=O)OCC)/Cl
• Canonical SMILES: CCOC(=O)/C(=N\Nc1ccc(cc1)C)/Cl
• InChI: InChI=1S/C11H13ClN2O2/c1-3-16-11(15)10(12)14-13-9-6-4-8(2)5-7-9/h4-7,13H,3H2,1-2H3/b14-10+
• InChIKey: IZJHYJDZIJLTOD-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27171-88-6
• MDL Number: MFCD02065467
• PubChem SID: 162045475
• PubChem CID: 5891910

CALCULATED PROPERTIES

• Acid pKa: 10.902768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6338975
• LogD (pH = 7.4): 3.6337655
• Log P: 3.6338995
• Molar Refractivity: 64.5937 cm^3
• Polarizability: 23.973131 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105 °C; 103-105°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%