benzene-1,4-dicarbohydrazide

• ChemBase ID: 52545
• Molecular Formular: C8H10N4O2
• Molecular Mass: 194.1906
• Monoisotopic Mass: 194.08037558
• SMILES: C(=O)(c1ccc(C(=O)NN)cc1)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1)C(=O)NN
• InChI: InChI=1S/C8H10N4O2/c9-11-7(13)5-1-2-6(4-3-5)8(14)12-10/h1-4H,9-10H2,(H,11,13)(H,12,14)
• InChIKey: ALHNLFMSAXZKRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,4-dicarbohydrazide
• IUPAC Traditional name: benzene-1,4-dicarbohydrazide
• Synonyms: Terephthalic acid dihydrazide; Benzene-1,4-dicarboxylic acid dihydrazide; Terephthalic dihydrazide; 对二苯甲酸二肼

Database IDs

• CAS Number: 136-64-1
• EC Number: 205-253-2
• MDL Number: MFCD00014762
• Beilstein Number: 982939
• PubChem SID: 162057308
• PubChem CID: 67294

CALCULATED PROPERTIES

• Acid pKa: 13.522701
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.92006654
• LogD (pH = 7.4): -0.91844594
• Log P: -0.91842496
• Molar Refractivity: 53.183 cm^3
• Polarizability: 18.898994 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C(dec); >300°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95%