benzene-1,3-dicarbohydrazide

• ChemBase ID: 111977
• Molecular Formular: C8H10N4O2
• Molecular Mass: 194.1906
• Monoisotopic Mass: 194.08037558
• SMILES: NNC(=O)c1cc(ccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1cccc(c1)C(=O)NN
• InChI: InChI=1S/C8H10N4O2/c9-11-7(13)5-2-1-3-6(4-5)8(14)12-10/h1-4H,9-10H2,(H,11,13)(H,12,14)
• InChIKey: UTTHLMXOSUFZCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,3-dicarbohydrazide
• IUPAC Traditional name: benzene-1,3-dicarbohydrazide
• Synonyms: ISOPHTHALIC DIHYDRAZIDE; Isophthalohydrazide

Database IDs

• CAS Number: 2760-98-7
• EC Number: 220-425-7
• MDL Number: MFCD00025117
• PubChem SID: 162097257
• PubChem CID: 72700

CALCULATED PROPERTIES

• Acid pKa: 13.516737
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.92006975
• LogD (pH = 7.4): -0.918446
• Log P: -0.91842496
• Molar Refractivity: 53.183 cm^3
• Polarizability: 18.898525 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05222027

MP Biomedicals Rare Chemical collection