3-bromonaphthalen-2-amine

• ChemBase ID: 38349
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: c1c(c(cc2ccccc12)Br)N
• Canonical SMILES: Nc1cc2ccccc2cc1Br
• InChI: InChI=1S/C10H8BrN/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6H,12H2
• InChIKey: XMDCYZRDFRTBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromonaphthalen-2-amine
• IUPAC Traditional name: 3-bromonaphthalen-2-amine
• Synonyms: 2-Amino-3-bromonaphthalene

Database IDs

• CAS Number: 54245-33-9
• MDL Number: MFCD00046482
• PubChem SID: 161001656
• PubChem CID: 97027

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9012845
• LogD (pH = 7.4): 2.9025333
• Log P: 2.9025493
• Molar Refractivity: 54.8314 cm^3
• Polarizability: 21.62604 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false