3-bromo-N-ethylaniline hydrochloride

• ChemBase ID: 256980
• Molecular Formular: C8H11BrClN
• Molecular Mass: 236.53664
• Monoisotopic Mass: 234.97633904
• SMILES: c1c(NCC)cccc1Br.Cl
• Canonical SMILES: CCNc1cccc(c1)Br.Cl
• InChI: InChI=1S/C8H10BrN.ClH/c1-2-10-8-5-3-4-7(9)6-8;/h3-6,10H,2H2,1H3;1H
• InChIKey: ZTXSBUSWNSFQIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-ethylaniline hydrochloride
• IUPAC Traditional name: 3-bromo-N-ethylaniline hydrochloride
• Synonyms: N-(3-bromophenyl)-N-ethylamine hydrochloride

Database IDs

• MDL Number: MFCD11099541
• PubChem SID: 164312890
• PubChem CID: 43810671

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5299666
• LogD (pH = 7.4): 2.571035
• Log P: 2.5715845
• Molar Refractivity: 48.6232 cm^3
• Polarizability: 17.894274 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 3.335

Product Information

• Purity: 95%