2-nitrobenzohydrazide

• ChemBase ID: 52516
• Molecular Formular: C7H7N3O3
• Molecular Mass: 181.14878
• Monoisotopic Mass: 181.0487411
• SMILES: C(=O)(c1c(cccc1)[N+](=O)[O-])NN
• Canonical SMILES: NNC(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O3/c8-9-7(11)5-3-1-2-4-6(5)10(12)13/h1-4H,8H2,(H,9,11)
• InChIKey: LYGGDXLOJMNFBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrobenzohydrazide
• IUPAC Traditional name: benzoylhydrazine, O-nitro
• Synonyms: 2-Nitrobenzhydrazide; 2-Nitrobenzoic hydrazide; 2-nitrobenzohydrazide; 2-Nitrobenzoic hydrazide; 2-Nitrobenzhydrazide; 2-硝基苯酰肼; 2-硝基亚苯基肼

Database IDs

• CAS Number: 606-26-8
• EC Number: 210-110-2
• MDL Number: MFCD00007598
• Beilstein Number: 394754
• PubChem SID: 24855424; 162057279
• PubChem CID: 3781218

CALCULATED PROPERTIES

• Acid pKa: 11.942793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46681622
• LogD (pH = 7.4): 0.4673761
• Log P: 0.46739462
• Molar Refractivity: 45.941 cm^3
• Polarizability: 16.556181 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C; 119-123°C; 121-123°C; 123-125 °C(lit.)
• Hydrophobicity(logP): -0.58

Safety Information

• Storage Warning: IRRITANT
• 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; 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: 95%; 98%
• Linear Formula: O2NC6H4CONHNH2