Basic information
- CAS
22953-55-5- Standard SMILES
O=C(Oc1ccc(N(CCCl)CCCl)cc1)c1cccc(F)c1- InChIKey
WNHQFWFQAJPQMC-UHFFFAOYSA-N- Molecular formula
- C17H16Cl2FNO2
- Average molar mass
- 356.2 g/mol
- Monoisotopic mass
- 355.0542123
Names & identifiers
- Preferred name
- Phenol, p-(bis(2-chloroethyl)amino)-, m-fluorobenzoate
- IUPAC
- [4-[bis(2-chloroethyl)amino]phenyl] 3-fluorobenzoate
- English name
- [4-[bis(2-chloroethyl)amino]phenyl] 3-fluorobenzoate
- Molecular formula
- C17H16Cl2FNO2
- Molecular weight
- 356.22
Names & synonyms
22953-55-5BRN 2767666Phenol, p-(bis(2-chloroethyl)amino)-, m-fluorobenzoatep-(Bis(2-chloroethyl)amino)phenol m-fluorobenzoatep-(Bis(2-chloroethyl)amino)phenyl m-fluorobenzoateBenzoic acid, m-fluoro-, p-(bis(2-chloroethyl)amino)phenyl esterDTXSID60177500RefChem:369437DTXCID5099991[4-[bis(2-chloroethyl)amino]phenyl] 3-fluorobenzoate4-[bis(2-chloroethyl)amino]phenyl 3-fluorobenzoateCHEMBL3246951
Show more names
p-[Bis(2-chloroethyl)amino]phenyl=m-fluorobenzoateBenzoic acid, 3-fluoro-, 4-[bis(2-chloroethyl)amino]phenyl ester
Database identifiers
- CAS
22953-55-5- PubChem CID
- 89926
- DTXSID
DTXSID60177500
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 359
Physicochemical properties
- Boiling point
- 485.9 · 485.9±45.0 °C(Predicted)
- Density
- 1.315 · 1.315±0.06 g/cm3(Predicted)
- pka
- 3.39 · 3.39±0.50(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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