3,4-diaminobenzohydrazide

• ChemBase ID: 34667
• Molecular Formular: C7H10N4O
• Molecular Mass: 166.1805
• Monoisotopic Mass: 166.08546096
• SMILES: C(=O)(c1cc(c(cc1)N)N)NN
• Canonical SMILES: NNC(=O)c1ccc(c(c1)N)N
• InChI: InChI=1S/C7H10N4O/c8-5-2-1-4(3-6(5)9)7(12)11-10/h1-3H,8-10H2,(H,11,12)
• InChIKey: YGCXQTYRSKMILM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diaminobenzohydrazide
• IUPAC Traditional name: 3,4-diaminobenzohydrazide
• Synonyms: 3,4-Diaminobenzohydrazide; 3,4-Diaminobenzhydrazide; 3,4-二氨基苯酰肼

Database IDs

• CAS Number: 103596-09-8; 103956-09-8
• MDL Number: MFCD00017069
• PubChem SID: 160997974; 24881011
• PubChem CID: 4530104

CALCULATED PROPERTIES

• Acid pKa: 15.335474
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.1344903
• LogD (pH = 7.4): -1.1304927
• Log P: -1.1304415
• Molar Refractivity: 49.0213 cm^3
• Polarizability: 16.887432 Å^3
• Polar Surface Area: 107.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150°C; 157-161 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H10N4O

DETAILS

Sigma Aldrich - 579750

Packaging
1, 5 g in glass bottle