3-nitrobenzohydrazide

• ChemBase ID: 52517
• Molecular Formular: C7H7N3O3
• Molecular Mass: 181.14878
• Monoisotopic Mass: 181.0487411
• SMILES: C(=O)(c1cc(ccc1)[N+](=O)[O-])NN
• Canonical SMILES: NNC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O3/c8-9-7(11)5-2-1-3-6(4-5)10(12)13/h1-4H,8H2,(H,9,11)
• InChIKey: NQEWXLVDAVTOHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrobenzohydrazide
• IUPAC Traditional name: 3-nitrobenzoylhydrazine
• Synonyms: 3-Nitrobenzhydrazide; 3-Nitrobenzoic hydrazide; 3-Nitrobenzhydrazide; 3-Nitrobenzohydrazide; m-NITROBENZHYDRAZIDE; 3-硝基苯酰肼

Database IDs

• CAS Number: 618-94-0
• EC Number: 210-572-5
• MDL Number: MFCD00017059
• Beilstein Number: 645512
• PubChem SID: 162057280
• PubChem CID: 3291498

CALCULATED PROPERTIES

• Acid pKa: 13.072908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46665734
• LogD (pH = 7.4): 0.4673845
• Log P: 0.46739462
• Molar Refractivity: 45.941 cm^3
• Polarizability: 16.552515 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-155°C; 153-154°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• 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+%; 98+%

DETAILS

MP Biomedicals - 05204458

MP Biomedicals Rare Chemical collection