3-hydrazinylbenzonitrile hydrochloride

• ChemBase ID: 70718
• Molecular Formular: C7H8ClN3
• Molecular Mass: 169.61152
• Monoisotopic Mass: 169.04067495
• SMILES: N(N)c1cc(ccc1)C#N.Cl
• Canonical SMILES: NNc1cccc(c1)C#N.Cl
• InChI: InChI=1S/C7H7N3.ClH/c8-5-6-2-1-3-7(4-6)10-9;/h1-4,10H,9H2;1H
• InChIKey: OLRXCKFWRROJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinylbenzonitrile hydrochloride
• IUPAC Traditional name: 3-hydrazinylbenzonitrile hydrochloride
• Synonyms: 3-Cyanophenylhydrazine hydrochloride; 3-Hydrazinylbenzonitrile hydrochloride

Database IDs

• CAS Number: 2881-99-4
• MDL Number: MFCD03094642
• PubChem SID: 162036431
• PubChem CID: 16495340

CALCULATED PROPERTIES

• Acid pKa: 19.90245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0546573
• LogD (pH = 7.4): 1.2184398
• Log P: 1.2209846
• Molar Refractivity: 41.4863 cm^3
• Polarizability: 14.719872 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%