Basic information
- CAS
36375-30-1- Standard SMILES
CC(=O)OCCN(C)CCCl- InChIKey
XZICNJLDEMDMQZ-UHFFFAOYSA-N- Molecular formula
- C7H14ClNO2
- Average molar mass
- 179.64 g/mol
- Monoisotopic mass
- 179.0713064
Overview
structure
Names & identifiers
- Preferred name
- Acetylcholine mustard
- IUPAC
- 2-[2-chloroethyl(methyl)amino]ethyl acetate
- English name
- acetylcholine mustard
- Molecular formula
- C7H14ClNO2
- Molecular weight
- 179.64456
Names & synonyms
Acetylcholine mustard36375-30-12-Chloroethylmethylaminoethyl acetatemethyl-2-acetoxyethyl-2'-chloroethylamineDTXSID20189902RefChem:109125DTXCID401123932-[2-chloroethyl(methyl)amino]ethyl acetate2-[(2-chloroethyl)(methyl)amino]ethyl acetateTL 1428BRN 1759495Methylamine, N-acetoxyethyl-N-chloroethyl-
Show more names
TL-14282-[(2-Chloroethyl)(methyl)amino]ethyl=acetate
Diethylamine, 2-acetoxy-2'-chloro-N-methyl-Methyl-beta-acetoxyethyl-beta-chloroethylamine2-((2-Chloroethyl)methylamino)ethanol acetate3-04-00-00669 (Beilstein Handbook Reference)Ethanol, 2-((2-chloroethyl)methylamino)-, acetateCHEMBL3290088Ethanol, 2-((2-chloroethyl)methylamino)-, acetate (ester)methyl-2-acetoxyethyl-2-chloroethylamine
Database identifiers
- CAS
36375-30-1- PubChem CID
- 93191
- DTXSID
DTXSID20189902- ChEMBL
CHEMBL3290088- Nikkaji
- J55.720J
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 119
Physicochemical properties
- Boiling point
- 2.5 °C · 2.5°C (rough estimate)
- Density
- 1.1572 · 1.1572 (rough estimate)
- refractive index
- 1.556 · 1.5560 (estimate)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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