3-chloro-1-benzothiophene-2-carbohydrazide

• ChemBase ID: 21603
• Molecular Formular: C9H7ClN2OS
• Molecular Mass: 226.68268
• Monoisotopic Mass: 225.99676153
• SMILES: c1(sc2c(c1Cl)cccc2)C(=O)NN
• Canonical SMILES: NNC(=O)c1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C9H7ClN2OS/c10-7-5-3-1-2-4-6(5)14-8(7)9(13)12-11/h1-4H,11H2,(H,12,13)
• InChIKey: HSEDHPBSCKIDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-benzothiophene-2-carbohydrazide
• IUPAC Traditional name: 3-chloro-1-benzothiophene-2-carbohydrazide
• Synonyms: 3-chlorobenzo[b]thiophene-2-carbohydrazide; 3-Chloro-1-benzothiophene-2-carbohydrazide

Database IDs

• CAS Number: 62524-21-4
• MDL Number: MFCD00052502
• PubChem SID: 160984910
• PubChem CID: 606925

CALCULATED PROPERTIES

• Acid pKa: 12.718182
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1394048
• LogD (pH = 7.4): 2.139911
• Log P: 2.1399193
• Molar Refractivity: 57.5495 cm^3
• Polarizability: 22.687988 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.412

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%