4-(2-phenyldiazen-1-yl)aniline hydrochloride

• ChemBase ID: 110020
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: Cl.Nc1ccc(cc1)/N=N/c1ccccc1
• Canonical SMILES: Nc1ccc(cc1)/N=N/c1ccccc1.Cl
• InChI: InChI=1S/C12H11N3.ClH/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11;/h1-9H,13H2;1H
• InChIKey: WMNTYZIRLUBHEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenyldiazen-1-yl)aniline hydrochloride
• IUPAC Traditional name: 4-(phenylazo)aniline hydrochloride
• Synonyms: p-AMINOAZOBENZENE HYDROCHLORIDE PRACTICAL GRADE

Database IDs

• CAS Number: 3457-98-5
• EC Number: 222-390-3
• PubChem SID: 162096415
• PubChem CID: 12203296

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 3.5486436
• LogD (pH = 7.4): 3.5501938
• Log P: 3.5502136
• Molar Refractivity: 65.0774 cm^3
• Polarizability: 22.716467 Å^3
• Polar Surface Area: 50.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Safety Information

• RTECS: BY8235000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

Product Information

• Grade: PRACTICAL

DETAILS

MP Biomedicals - 05213404

MP Biomedicals Rare Chemical collection