N-phenylnaphthalen-1-amine hydrobromide

• ChemBase ID: 296502
• Molecular Formular: C16H14BrN
• Molecular Mass: 300.19306
• Monoisotopic Mass: 299.03096145
• SMILES: c1ccc(cc1)Nc1cccc2c1cccc2.Br
• Canonical SMILES: c1ccc(cc1)Nc1cccc2c1cccc2.Br
• InChI: InChI=1S/C16H13N.BrH/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16;/h1-12,17H;1H
• InChIKey: TZDFBSJHUNSIEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylnaphthalen-1-amine hydrobromide
• IUPAC Traditional name: PANA hydrobromide
• Synonyms: N-(1-Naphthyl)aniline hydrobromide; N-Phenyl-1-naphthylamine hydrobromide; N-苯基-1-萘胺氢溴酸盐

Database IDs

• CAS Number: 205526-65-4
• MDL Number: MFCD00044801
• PubChem SID: 180682033
• PubChem CID: 2723756

CALCULATED PROPERTIES

• Acid pKa: 19.736858
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.402645
• LogD (pH = 7.4): 4.4026484
• Log P: 4.4026484
• Molar Refractivity: 70.9944 cm^3
• Polarizability: 28.775099 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-229°C

Safety Information

• European Hazard Symbols: Nature polluting (N); X
• UN Number: UN3077
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-43-50/53
• Safety Statements: 24-37-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS09
• GHS Hazard statements: H301-H317-H400-H410
• GHS Precautionary statements: P261-P301+P310-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%