4-bromo-N,N-dimethylnaphthalen-1-amine

• ChemBase ID: 302500
• Molecular Formular: C12H12BrN
• Molecular Mass: 250.13438
• Monoisotopic Mass: 249.01531139
• SMILES: CN(C)c1ccc(c2c1cccc2)Br
• Canonical SMILES: CN(c1ccc(c2c1cccc2)Br)C
• InChI: InChI=1S/C12H12BrN/c1-14(2)12-8-7-11(13)9-5-3-4-6-10(9)12/h3-8H,1-2H3
• InChIKey: CWPDFSZHOZTGQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N,N-dimethylnaphthalen-1-amine
• IUPAC Traditional name: 4-bromo-N,N-dimethylnaphthalen-1-amine
• Synonyms: 4-Bromo-N,N-dimethyl-1-naphthylamine; 1-Bromo-4-(dimethylamino)naphthalene; 1-溴-4-(二甲基氨基)萘

Database IDs

• CAS Number: 59557-93-6
• EC Number: 000-000-0
• MDL Number: MFCD02093945
• Beilstein Number: 3254839

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7639027
• LogD (pH = 7.4): 3.8384802
• Log P: 3.839519
• Molar Refractivity: 64.5596 cm^3
• Polarizability: 25.300642 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-139°C/2mm
• Density: 1.4305
• Refractive Index: 1.6361

Safety Information

• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%