[(2-bromophenyl)methyl](2-chloroethyl)ethylamine hydrochloride

• ChemBase ID: 155119
• Molecular Formular: C11H16BrCl2N
• Molecular Mass: 313.06144
• Monoisotopic Mass: 310.98431688
• SMILES: CCN(CCCl)Cc1ccccc1Br.Cl
• Canonical SMILES: ClCCN(Cc1ccccc1Br)CC.Cl
• InChI: InChI=1S/C11H15BrClN.ClH/c1-2-14(8-7-13)9-10-5-3-4-6-11(10)12;/h3-6H,2,7-9H2,1H3;1H
• InChIKey: NDDRNRRNYOULND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-bromophenyl)methyl](2-chloroethyl)ethylamine hydrochloride
• IUPAC Traditional name: [(2-bromophenyl)methyl](2-chloroethyl)ethylamine hydrochloride
• Synonyms: DSP-4; N-Ethyl-N-(2-chloroethyl)-2-bromobenzylamine hydrochloride; N-(2-Chloroethyl)-N-ethyl-2-bromobenzylamine hydrochloride

Database IDs

• CAS Number: 40616-75-9
• MDL Number: MFCD00043241
• Beilstein Number: 4020910
• PubChem SID: 24277753; 162249257
• PubChem CID: 11957497

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5204449
• LogD (pH = 7.4): 3.6325781
• Log P: 3.704693
• Molar Refractivity: 66.3154 cm^3
• Polarizability: 25.618883 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.1 M NaOH: soluble7 mg/mL; ethanol: soluble; H2O: soluble48 mg/mL
• Apperance: white solid

Safety Information

• RTECS: DP1726100
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C11H15BrClN · HCl

DETAILS

Sigma Aldrich - C8417

Caution
Hygroscopic.
Preparation Note
Solutions in ethanol, water or 0.1 N NaOH should be freshly prepared.
Biochem/physiol Actions
Adrenergic neurotoxin that induces acute and relatively selective degeneration of both central and peripheral noradrenergic nerve terminals.