2-(chloromethyl)oxirane; dimethylamine; ethane-1,2-diamine

• ChemBase ID: 148848
• Molecular Formular: C7H20ClN3O
• Molecular Mass: 197.7062
• Monoisotopic Mass: 197.12948996
• SMILES: CNC.C1C(O1)CCl.C(CN)N
• Canonical SMILES: ClCC1CO1.NCCN.CNC
• InChI: InChI=1S/C3H5ClO.C2H8N2.C2H7N/c4-1-3-2-5-3;3-1-2-4;1-3-2/h3H,1-2H2;1-4H2;3H,1-2H3
• InChIKey: RPKDEWATZPCEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)oxirane; dimethylamine; ethane-1,2-diamine
• IUPAC Traditional name: dimethylamine; epichlorohydrin; ethylenediamine
• Synonyms: Poly(dimethylamine-co-epichlorohydrin-co-ethylenediamine) solution; 聚(二甲胺-co-环氧氯丙烷-co-乙二胺) 溶液

Database IDs

• CAS Number: 42751-79-1
• MDL Number: MFCD00197859
• PubChem SID: 162243021; 24865623
• PubChem CID: 115172

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6772814
• LogD (pH = 7.4): 0.6772814
• Log P: 0.6772814
• Molar Refractivity: 20.057 cm^3
• Polarizability: 8.123073 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.14 g/mL at 25 °C
• Refractive Index: n20/D 1.439
• pH: 5.0-7.0 (25 °C)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Concentration: 50 wt. % in H2O
• Mol. Weight: average Mw ~75,000

DETAILS

Sigma Aldrich - 409138

Packaging
1 L in poly bottle