(2-chloroethyl)bis(propan-2-yl)amine hydrochloride

• ChemBase ID: 74396
• Molecular Formular: C8H19Cl2N
• Molecular Mass: 200.14916
• Monoisotopic Mass: 199.08945497
• SMILES: N(CCCl)(C(C)C)C(C)C.Cl
• Canonical SMILES: ClCCN(C(C)C)C(C)C.Cl
• InChI: InChI=1S/C8H18ClN.ClH/c1-7(2)10(6-5-9)8(3)4;/h7-8H,5-6H2,1-4H3;1H
• InChIKey: IUSXYVRFJVAVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloroethyl)bis(propan-2-yl)amine hydrochloride
• IUPAC Traditional name: (2-chloroethyl)diisopropylamine hydrochloride
• Synonyms: 2-Diisopropylaminoethyl chloride hydrochloride; β-DIISOPROPYLAMINOETHYL CHLORIDE HYDROCHLORIDE; 2-Chloro-N,N-diisopropylethylamine hydrochloride 97%; 2-Chloro-N,N-diisopropylethylamine hydrochloride; N-(2-Chloroethyl)diisopropylamine hydrochloride; 2-(Diisopropylamino)ethyl chloride hydrochloride; 2-二异丙基氨基乙基氯 盐酸盐; 2-(N,N-二异丙氨基)氯乙烷 盐酸盐; N-(2-氯乙基)-N-(1-甲基乙基)-2-丙胺 盐酸盐; N,N-二异丙基-2-氯乙烷胺 盐酸盐

Database IDs

• CAS Number: 4261-68-1
• EC Number: 224-238-1
• MDL Number: MFCD00012496
• Beilstein Number: 3551603
• PubChem SID: 162039315; 24893387; 24863950
• PubChem CID: 77942

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.8135989
• LogD (pH = 7.4): 0.7662351
• Log P: 2.4014254
• Molar Refractivity: 47.6662 cm^3
• Polarizability: 18.805185 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear
• Melting Point: 129-132 °C; 129-132 °C(lit.); 130-135°C; 131-134°C

Safety Information

• Storage Warning: Hygroscopic
• RTECS: TX1521900
• European Hazard Symbols: Corrosive (C); Toxic (T); Highly toxic (T+); Irritant (Xi)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; I
• Risk Statements: 23/24/25-34; 24/25-26-37/38-41; R:36
• Safety Statements: 26-36/37/39-45; 4-9-20-26-27/28-36/37/39-45; S:26
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H315-H335-H318; H301-H310-H314-H330
• GHS Precautionary statements: P260-P280-P284-P301 + P310-P302 + P350-P305 + P351 + P338; P260-P280-P284-P302 + P350-P305 + P351 + P338-P310; P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A
• 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 2811 6.1/PG 2

Product Information

• Purity: ≥98.0% (AT); 97%; 98%
• Grade: purum
• Linear Formula: [(CH3)2CH]2NCH2CH2Cl · HCl

DETAILS

MP Biomedicals - 05212026

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D125202

Packaging
100 g in glass bottle