4-nitrobenzohydrazide

• ChemBase ID: 52518
• Molecular Formular: C7H7N3O3
• Molecular Mass: 181.14878
• Monoisotopic Mass: 181.0487411
• SMILES: C(=O)(c1ccc(cc1)[N+](=O)[O-])NN
• Canonical SMILES: NNC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O3/c8-9-7(11)5-1-3-6(4-2-5)10(12)13/h1-4H,8H2,(H,9,11)
• InChIKey: FKZXYJYTUSGIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrobenzohydrazide
• IUPAC Traditional name: 4-nitrobenzoylhydrazine
• Synonyms: 4-Nitrobenzhydrazide; 4-nitrobenzohydrazide; 4-Nitrobenzoic hydrazide; 4-Nitrobenzhydrazide; p-NITROBENZHYDRAZIDE; 4-Nitrobenzoic hydrazide; 4-硝基苯酰肼

Database IDs

• CAS Number: 636-97-5
• EC Number: 211-271-1
• MDL Number: MFCD00007604
• Beilstein Number: 519882
• PubChem SID: 162057281; 24855425
• PubChem CID: 3693744

CALCULATED PROPERTIES

• Acid pKa: 13.135866
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46664864
• LogD (pH = 7.4): 0.4673845
• Log P: 0.46739462
• Molar Refractivity: 45.941 cm^3
• Polarizability: 16.552826 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-218°C; 218 - 220°C; 218 °C (dec.)(lit.); ca 216°C dec.
• Hydrophobicity(logP): 0.32

Safety Information

• Storage Warning: IRRITANT
• RTECS: DH5670000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 是
• 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: 95%; 98%; 98+%
• Linear Formula: O2NC6H4CONHNH2

DETAILS

MP Biomedicals - 05216386

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 259640

Packaging
5 g in glass bottle