2-(4-bromophenoxy)-N'-(2-chloroacetyl)acetohydrazide

• ChemBase ID: 234726
• Molecular Formular: C10H10BrClN2O3
• Molecular Mass: 321.555
• Monoisotopic Mass: 319.95633187
• SMILES: C(=O)(NNC(=O)CCl)COc1ccc(Br)cc1
• Canonical SMILES: ClCC(=O)NNC(=O)COc1ccc(cc1)Br
• InChI: InChI=1S/C10H10BrClN2O3/c11-7-1-3-8(4-2-7)17-6-10(16)14-13-9(15)5-12/h1-4H,5-6H2,(H,13,15)(H,14,16)
• InChIKey: CQSOWNMDSBLCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxy)-N'-(2-chloroacetyl)acetohydrazide
• IUPAC Traditional name: 2-(4-bromophenoxy)-N'-(2-chloroacetyl)acetohydrazide
• Synonyms: 2-(4-bromophenoxy)-N'-(chloroacetyl)acetohydrazide

Database IDs

• MDL Number: MFCD06356460
• PubChem SID: 164290636
• PubChem CID: 2497430

CALCULATED PROPERTIES

• Acid pKa: 7.0541587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1926848
• LogD (pH = 7.4): 0.79241323
• Log P: 1.2032623
• Molar Refractivity: 65.6699 cm^3
• Polarizability: 25.710787 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.037

Product Information

• Purity: 95%