1-benzothiophene-2-carbohydrazide

• ChemBase ID: 78872
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: s1c(cc2c1cccc2)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C9H8N2OS/c10-11-9(12)8-5-6-3-1-2-4-7(6)13-8/h1-5H,10H2,(H,11,12)
• InChIKey: ZXKPFIRPUUAAPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-2-carbohydrazide
• IUPAC Traditional name: 1-benzothiophene-2-carbohydrazide
• Synonyms: Thianaphthene-2-carboxylic hydrazide; Benzo[b]thiophene-2-carboxylic hydrazide; benzo[b]thiophene-2-carbohydrazide; 苯并[b]噻吩-2-羧酰肼

Database IDs

• CAS Number: 175135-07-6
• MDL Number: MFCD00052501
• Beilstein Number: 153297
• PubChem SID: 162043635
• PubChem CID: 519437

CALCULATED PROPERTIES

• Acid pKa: 13.849672
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5352917
• LogD (pH = 7.4): 1.5358671
• Log P: 1.5358746
• Molar Refractivity: 52.7447 cm^3
• Polarizability: 20.767014 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-187°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%