6-chloro-1-benzothiophene-2-carbohydrazide

• ChemBase ID: 43992
• Molecular Formular: C9H7ClN2OS
• Molecular Mass: 226.68268
• Monoisotopic Mass: 225.99676153
• SMILES: c1(sc2c(c1)ccc(c2)Cl)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc2c(s1)cc(cc2)Cl
• InChI: InChI=1S/C9H7ClN2OS/c10-6-2-1-5-3-8(9(13)12-11)14-7(5)4-6/h1-4H,11H2,(H,12,13)
• InChIKey: PBXBFDUSQOVCGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-benzothiophene-2-carbohydrazide
• IUPAC Traditional name: 6-chloro-1-benzothiophene-2-carbohydrazide
• Synonyms: 6-Chloro-1-benzothiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD11100242
• PubChem SID: 162048755
• PubChem CID: 30772121

CALCULATED PROPERTIES

• Acid pKa: 13.836918
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.139336
• LogD (pH = 7.4): 2.139912
• Log P: 2.1399193
• Molar Refractivity: 57.5495 cm^3
• Polarizability: 22.651323 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222 °C; 220-222°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%