1,3-Xylyl-di-(2-chloroethyl)amine
Basic information
- CAS
30389-86-7- Standard SMILES
Cc1cccc(CN(CCCl)CCCl)c1- InChIKey
VCTFEDTUWMGTOA-UHFFFAOYSA-N- Molecular formula
- C12H17Cl2N
- Average molar mass
- 246.17 g/mol
- Monoisotopic mass
- 245.0738049
Names & identifiers
- Preferred name
- 1,3-Xylyl-di-(2-chloroethyl)amine
- IUPAC
- 2-chloro-N-(2-chloroethyl)-N-[(3-methylphenyl)methyl]ethanamine
- English name
- 1,3-xylyl-di-(2-chloroethyl)amine
- Molecular formula
- C12H17Cl2N
- Molecular weight
- 246.18
Names & synonyms
30389-86-71,3-Xylyl-di-(2-chloroethyl)amineO1MT3U3F0JRefChem:729511,3-XDCAN,N-Bis(2-chloroethyl)-3-methylbenzylaminem-Methyl-dcbaN,N-Bis(2-chloroethyl)-m-methylbenzylamineBRN 2694185m-Methyl-di-(2-chloroethyl)-benzylamineUNII-O1MT3U3F0JNCIOpen2_002918
Show more names
BENZYLAMINE, N,N-BIS(2-CHLOROETHYL)-m-METHYL-2-chloro-N-(2-chloroethyl)-N-(3-methylbenzyl)ethanamineDTXSID40952731M-METHYL-BIS(2-CHLOROETHYL)BENZYLAMINEbenzylamine, N,N-bis(2-chloroethyl)-3-methyl-Benzenemethanamine, N,N-bis(2-chloroethyl)-3-methyl-BIS(2-CHLOROETHYL)-3-METHYLBENZYLAMINE, N,N-N,N-BIS(2-CHLOROETHYL)-3-METHYLBENZENEMETHANAMINE
Database identifiers
- CAS
30389-86-7- PubChem CID
- 35326
- DTXSID
DTXSID40952731- UNII
- O1MT3U3F0J
- Nikkaji
- J66.038H
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 3.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 158
Physicochemical properties
- Boiling point
- 146 °C · 146 °C(Press: 4-5 Torr)
- Density
- 1.129 · 1.129±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.157 · 4.157±0.50(predicted)
- FDA UNII
- 1 MT3U3F0J · O1MT3U3F0J
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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