Basic information
- CAS
64977-17-9- Standard SMILES
CSc1ccc(N(CCCl)CCCl)cc1- InChIKey
GQILSBKHQTYPGZ-UHFFFAOYSA-N- Molecular formula
- C11H15Cl2NS
- Average molar mass
- 264.2 g/mol
- Monoisotopic mass
- 263.030226
Names & identifiers
- Preferred name
- Benzenamine, N,N-bis(2-chloroethyl)-4-(methylthio)-
- IUPAC
- N,N-bis(2-chloroethyl)-4-methylsulfanylaniline
- English name
- N,N-Bis(2-chloroethyl)-4-methylthioaniline
- Molecular formula
- C11H15Cl2NS
- Molecular weight
- 264.21
Names & synonyms
Benzenamine, N,N-bis(2-chloroethyl)-4-(methylthio)-64977-17-9BRN 3283974N,N-Bis(2-chloroethyl)-4-methylthioanilineN,N-Bis(2-chloroethyl)-4-(methylthio)benzenamine4-13-00-01314 (Beilstein Handbook Reference)CHEMBL273595DTXSID80215296N,N-BIS(2-CHLOROETHYL)-4-(METHYLSULFANYL)ANILINEN,N-Bis(2-chloroethyl)-4-methylthiobenzenamine
Database identifiers
- CAS
64977-17-9- PubChem CID
- 149253
- DTXSID
DTXSID80215296- ChEMBL
CHEMBL273595- Nikkaji
- J271.544I
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 28.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 155
Physicochemical properties
- Boiling point
- 383.3 · 383.3±37.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 4.05 · 4.05±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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