bis(2-chloroethyl)amine hydrochloride

• ChemBase ID: 69470
• Molecular Formular: C4H10Cl3N
• Molecular Mass: 178.4879
• Monoisotopic Mass: 176.98788237
• SMILES: N(CCCl)CCCl.Cl
• Canonical SMILES: ClCCNCCCl.Cl
• InChI: InChI=1S/C4H9Cl2N.ClH/c5-1-3-7-4-2-6;/h7H,1-4H2;1H
• InChIKey: YMDZDFSUDFLGMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-chloroethyl)amine hydrochloride
• IUPAC Traditional name: bis(2-chloroethyl)amine hydrochloride
• Synonyms: Bis(2-chloroethyl)amine hydrochloride; 2-Chloro-N-(2-chloroethyl)ethanamine Hydrochloride; BIS(β-CHLOROETHYL)AMINE HCl; Bis(2-Chloroethyl)amine hydrochloride; 2-Chloro-N-(2-chloroethyl)ethylamine hydrochloride; Bis(2-chloroethyl)amine hydrochloride 98%; 双(2-氯乙基)胺 盐酸盐; 双(2-氯乙基)胺盐酸盐

Database IDs

• CAS Number: 821-48-7
• EC Number: 212-479-5
• MDL Number: MFCD00012515
• Beilstein Number: 3550356
• PubChem SID: 24891737; 162035196
• PubChem CID: 522769

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.464124
• LogD (pH = 7.4): 0.26379073
• Log P: 1.1361012
• Molar Refractivity: 33.38 cm^3
• Polarizability: 13.3214035 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-215°C; 211-215°C; 212-214 °C(lit.); 214-219 °C

Safety Information

• Storage Warning: Corrosive/Toxic/Harmful/Lachrymatory; IRRITANT
• RTECS: IA1225000
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 22-23-34-43-68; 36/37/38
• Safety Statements: 24-26-36/37/39-45; 26
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H317-H314-H318-H341
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P262-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (NT); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: (ClCH2CH2)2NH·HCl

DETAILS

MP Biomedicals - 05215986

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B38503

Packaging
25, 100, 250 g in glass bottle

Toronto Research Chemicals - B418800

A cytotoxic metabolite of Cyclophosphamide; a deuterated analog of Nor-nitrogen mustard.