tris(2-chloroethyl)amine hydrochloride

• ChemBase ID: 135411
• Molecular Formular: C6H13Cl4N
• Molecular Mass: 240.98612
• Monoisotopic Mass: 238.98021014
• SMILES: C(CCl)N(CCCl)CCCl.Cl
• Canonical SMILES: ClCCN(CCCl)CCCl.Cl
• InChI: InChI=1S/C6H12Cl3N.ClH/c7-1-4-10(5-2-8)6-3-9;/h1-6H2;1H
• InChIKey: VEAUDLLZYJVHRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2-chloroethyl)amine hydrochloride
• IUPAC Traditional name: HN3 (nitrogen mustard) hydrochloride
• Synonyms: Tris(2-chloroethyl)amine hydrochloride; 三(2-氯乙基)胺 盐酸盐

Database IDs

• CAS Number: 817-09-4
• EC Number: 212-442-3
• MDL Number: MFCD00012520
• PubChem SID: 162229685; 24900538
• PubChem CID: 61220

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.09992
• LogD (pH = 7.4): 2.1824782
• Log P: 2.183639
• Molar Refractivity: 48.018 cm^3
• Polarizability: 18.865767 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-130 °C(lit.)

Safety Information

• RTECS: YE2800000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2928
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 28-34-40
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H314-H351
• GHS Precautionary statements: P264-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2928 6.1/PG 1

Product Information

• Purity: 98%
• Linear Formula: (ClCH2CH2)3N·HCl

DETAILS

Sigma Aldrich - T85308

Packaging
5, 25 g in glass bottle