2-[(3-chloro-4-fluorophenyl)amino]acetohydrazide

• ChemBase ID: 44199
• Molecular Formular: C8H9ClFN3O
• Molecular Mass: 217.6279632
• Monoisotopic Mass: 217.04181782
• SMILES: C(=O)(NN)CNc1cc(c(cc1)F)Cl
• Canonical SMILES: NNC(=O)CNc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C8H9ClFN3O/c9-6-3-5(1-2-7(6)10)12-4-8(14)13-11/h1-3,12H,4,11H2,(H,13,14)
• InChIKey: KVTCQXCNZAAMDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chloro-4-fluorophenyl)amino]acetohydrazide
• IUPAC Traditional name: 2-[(3-chloro-4-fluorophenyl)amino]acetohydrazide
• Synonyms: 2-(3-Chloro-4-fluoroanilino)acetohydrazide; 2-(3-chloro-4-fluoroanilino)acetohydrazide; N-(3-Chloro-4-fluorophenyl)glycinehydrazide

Database IDs

• CAS Number: 2370-44-7
• MDL Number: MFCD03788387
• PubChem SID: 162048962
• PubChem CID: 302641

CALCULATED PROPERTIES

• Acid pKa: 11.021295
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.566206
• LogD (pH = 7.4): 0.5672276
• Log P: 0.56733555
• Molar Refractivity: 53.6639 cm^3
• Polarizability: 19.482674 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 100 °C; 99-100°C

Safety Information

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

Product Information

• Purity: >95%