5-bromonaphthalen-1-amine

• ChemBase ID: 87567
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: Nc1cccc2c(cccc12)Br
• Canonical SMILES: Nc1cccc2c1cccc2Br
• InChI: InChI=1S/C10H8BrN/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1-6H,12H2
• InChIKey: VNPCNUAYDOLBDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromonaphthalen-1-amine
• IUPAC Traditional name: 5-bromonaphthalen-1-amine
• Synonyms: 1-Amino-5-bromonaphthalene 95%; 5-Bromonaphthalen-1-amine; 5-Bromo-naphthalen-1-ylamine; 1-amino-5-bromoNaphthalene

Database IDs

• CAS Number: 4766-33-0
• MDL Number: MFCD07369883
• PubChem SID: 162074607
• PubChem CID: 19044893

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.89666
• LogD (pH = 7.4): 2.9024746
• Log P: 2.9025493
• Molar Refractivity: 54.8314 cm^3
• Polarizability: 21.626747 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71°C
• Boiling Point: 180-185°C/7mm

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 95+%; 97%