Basic information
- CAS
63979-57-7- Standard SMILES
Cc1cc(Nc2ccc(N(CCCl)CCCl)cc2)ccc1O- InChIKey
ROLHXRRUSFYMPA-UHFFFAOYSA-N- Molecular formula
- C17H20Cl2N2O
- Average molar mass
- 339.3 g/mol
- Monoisotopic mass
- 338.0952687
Names & identifiers
- Preferred name
- Diphenylamine, 4'-(bis(2-chloroethyl)amino)-4-hydroxy-3-methyl-
- IUPAC
- 4-[4-[bis(2-chloroethyl)amino]anilino]-2-methylphenol
- English name
- 4-[[4-[Bis(2-chloroethyl)amino]phenyl]amino]-2-methylphenol
- Molecular formula
- C17H20Cl2N2O
- Molecular weight
- 339.26
Names & synonyms
63979-57-74'-(Di-2''-chloroethylamino)-4-hydroxy-3-methyldiphenylamineDIPHENYLAMINE, 4'-(BIS(2-CHLOROETHYL)AMINO)-4-HYDROXY-3-METHYL-DTXSID60213836RefChem:338968DTXCID90136327DB-3054214-{4-[Bis(2-chloroethyl)amino]anilino}-2-methylphenol4-[[4-[Bis(2-chloroethyl)amino]phenyl ]amino]-2-methylphenol4-[[4-[Bis(2-chloroethyl)amino]phenyl]amino]-2-methylphenolPhenol, 4-[[4-[bis(2-chloroethyl)amino]phenyl]amino]-2-methyl-
Database identifiers
- CAS
63979-57-7- PubChem CID
- 45925
- DTXSID
DTXSID60213836- Nikkaji
- J87.539B
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 305
Physicochemical properties
- Boiling point
- 489 · 489.0±45.0 °C(Predicted)
- Density
- 1.285 · 1.285±0.06 g/cm3(Predicted)
- pka
- 11.41 · 11.41±0.31(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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