5-bromo-1-benzothiophene-2-carbohydrazide

• ChemBase ID: 41951
• Molecular Formular: C9H7BrN2OS
• Molecular Mass: 271.13368
• Monoisotopic Mass: 269.94624585
• SMILES: c1(sc2c(c1)cc(cc2)Br)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc2c(s1)ccc(c2)Br
• InChI: InChI=1S/C9H7BrN2OS/c10-6-1-2-7-5(3-6)4-8(14-7)9(13)12-11/h1-4H,11H2,(H,12,13)
• InChIKey: RBVVIWMJORSTLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-benzothiophene-2-carbohydrazide
• IUPAC Traditional name: 5-bromo-1-benzothiophene-2-carbohydrazide
• Synonyms: 5-Bromo-1-benzothiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD05663799
• PubChem SID: 162046714
• PubChem CID: 2764197

CALCULATED PROPERTIES

• Acid pKa: 13.840792
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3040447
• LogD (pH = 7.4): 2.3046198
• Log P: 2.3046272
• Molar Refractivity: 60.3675 cm^3
• Polarizability: 23.57869 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 257 °C; 254-257°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%