Basic information
- CAS
4213-41-6- Standard SMILES
COc1cccc(N(CCCl)CCCl)c1OC- InChIKey
JMCCVSKJZKUSTH-UHFFFAOYSA-N- Molecular formula
- C12H17Cl2NO2
- Average molar mass
- 278.17 g/mol
- Monoisotopic mass
- 277.0636342
Names & identifiers
- Preferred name
- N,N-Bis(2-chloroethyl)-2,3-dimethoxyaniline
- IUPAC
- N,N-bis(2-chloroethyl)-2,3-dimethoxyaniline
- English name
- N,N-Bis(2-chloroethyl)-2,3-dimethoxybenzenamine
- Molecular weight
- 0
Names & synonyms
N,N-Bis(2-chloroethyl)-2,3-dimethoxyaniline2,3-Dimethoxyaniline mustardNSC-184394213-41-6Benzenamine, N,N-bis(2-chloroethyl)-2,3-dimethoxy-SKI 24484A 14494ANILINE, N,N-BIS(2-CHLOROETHYL)-2,3-DIMETHOXY-KBX8M395BEN,N-Bis(2-chloroethyl)-2,3-dimethoxybenzenamineN,3-dimethoxyanilineBRN 2976951
Show more names
UNII-KBX8M395BESCHEMBL29537986WLN: G2N2GR BO1 CO1DTXSID90194967NSC18439DS-011704Aniline,N-bis(2-chloroethyl)-2,3-dimethoxy-N,n-bis(2-chloroethyl)-2,3-dimethoxy-aniline
Database identifiers
- CAS
4213-41-6- PubChem CID
- 20192
- DTXSID
DTXSID90194967- UNII
- KBX8M395BE
- Nikkaji
- J33.760I
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 21.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 201
Physicochemical properties
- Boiling point
- 252 °C · 252°C (rough estimate)
- Density
- 1.2608 · 1.2608 (rough estimate)
- refractive index
- 1.607 · 1.6070 (estimate)
- FDA UNII
- 8 M395BE · KBX8M395BE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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