Basic information
- CAS
148-78-7- Standard SMILES
O=C(Nc1ccc(C(=O)O)cc1)Oc1ccc(N(CCCl)CCCl)cc1- InChIKey
CNLVZUPSGAAHAO-UHFFFAOYSA-N- Molecular formula
- C18H18Cl2N2O4
- Average molar mass
- 397.2 g/mol
- Monoisotopic mass
- 396.0643624
Overview
structure
Names & identifiers
- Preferred name
- 4-(((4-(Bis(2-chloroethyl)amino)phenoxy)carbonyl)amino)benzoic acid
- IUPAC
- 4-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acid
- English name
- 4-[[4-[Bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acid
- Molecular formula
- C18H18Cl2N2O4
- Molecular weight
- 397.25
Names & synonyms
IC 140148-78-7CY2P0C893XDTXSID801638644-(((4-(Bis(2-chloroethyl)amino)phenoxy)carbonyl)amino)benzoic acid4-[({4-[bis(2-chloroethyl)amino]phenoxy}carbonyl)amino]benzoic acidBenzoic acid, 4-(((4-(bis(2-chloroethyl)amino)phenoxy)carbonyl)amino)-Carbanilic acid, p-carboxy-, N-(p-(bis(2-chloroethyl)amino)phenyl) esterIC-140Benzoic acid, 4-[[[4-[bis(2-chloroethyl)amino]phenoxy]carbonyl]amino]-RefChem:147583DTXCID4086355
Show more names
I.C.140
N-(p-(Bis(2-chloroethyl)amino)phenyl) p-carboxycarbanilate4-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acidMLS003389433NSC-130998NSC 130998BRN 2823442N-[p-[Bis(2-chloroethyl)amino]phenyl] p-carboxycarbanilateI.C. 140
Database identifiers
- CAS
148-78-7- PubChem CID
- 8994
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 444
Physicochemical properties
- Melting point
- 207 °C · 207 °C
- Boiling point
- 565.9 · 565.9±50.0 °C(Predicted)
- Density
- 1.4439 · 1.4439 (rough estimate)
- refractive index
- 1.65 · 1.6500 (estimate)
- pka
- 4.32 · 4.32±0.10(Predicted)
- FDA UNII
- 2 P0C893X · CY2P0C893X
- Toxicity
- 50 intraperitoneal · LD50 intraperitoneal in mouse: 290mg/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 intraperitoneal in mouse: 290mg/kg
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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