2-chloro-4-nitrobenzohydrazide

• ChemBase ID: 7534
• Molecular Formular: C7H6ClN3O3
• Molecular Mass: 215.59384
• Monoisotopic Mass: 215.00976875
• SMILES: c1(c(cc(cc1)[N+](=O)[O-])Cl)C(=O)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClN3O3/c8-6-3-4(11(13)14)1-2-5(6)7(12)10-9/h1-3H,9H2,(H,10,12)
• InChIKey: XLDHQBNLMQYVBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-nitrobenzohydrazide
• IUPAC Traditional name: 2-chloro-4-nitrobenzohydrazide
• Synonyms: 2-Chloro-4-nitrobenzhydrazide

Database IDs

• CAS Number: 67345-78-2
• MDL Number: MFCD00017047
• PubChem SID: 160970841
• PubChem CID: 3685650

CALCULATED PROPERTIES

• Acid pKa: 12.058565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0707846
• LogD (pH = 7.4): 1.0714225
• Log P: 1.0714393
• Molar Refractivity: 51.75 cm^3
• Polarizability: 18.538416 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-162°C

Safety Information

• TSCA Listed: false