5-bromothiophene-2-carbohydrazide

• ChemBase ID: 52023
• Molecular Formular: C5H5BrN2OS
• Molecular Mass: 221.075
• Monoisotopic Mass: 219.93059579
• SMILES: c1(ccc(s1)Br)C(=O)NN
• Canonical SMILES: NNC(=O)c1ccc(s1)Br
• InChI: InChI=1S/C5H5BrN2OS/c6-4-2-1-3(10-4)5(9)8-7/h1-2H,7H2,(H,8,9)
• InChIKey: OFXZACLPQYOIAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromothiophene-2-carbohydrazide
• IUPAC Traditional name: 5-bromothiophene-2-carbohydrazide
• Synonyms: 5-Bromo-2-thiophenecarboxylic acid hydrazide

Database IDs

• CAS Number: 98027-27-1
• MDL Number: MFCD01310798
• PubChem SID: 162056786
• PubChem CID: 2063863

CALCULATED PROPERTIES

• Acid pKa: 13.026674
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3744595
• LogD (pH = 7.4): 1.3750322
• Log P: 1.3750404
• Molar Refractivity: 43.2931 cm^3
• Polarizability: 16.393759 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-151°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%