Phenol, p-(bis(2-bromoethyl)amino)-, m-chlorobenzoate

HCID 89935

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Basic information

CAS: 22954-17-2
Standard SMILES: O=C(Oc1ccc(N(CCBr)CCBr)cc1)c1cccc(Cl)c1
InChIKey: NAXCZPWMFMOBLL-UHFFFAOYSA-N
Molecular formula: C17H16Br2ClNO2
Average molar mass: 461.6 g/mol
Monoisotopic mass: 458.92363

Names & identifiers

Preferred name: Phenol, p-(bis(2-bromoethyl)amino)-, m-chlorobenzoate
IUPAC: [4-[bis(2-bromoethyl)amino]phenyl] 3-chlorobenzoate
English name: p-[Bis(2-bromoethyl)amino]phenyl=m-chlorobenzoate
Molecular formula: C17H16Br2ClNO2
Molecular weight: 461.57544

Names & synonyms

BRN 306772922954-17-2p-(Bis(2-bromoethyl)amino)phenyl m-chlorobenzoatep-(Bis(2-bromoethyl)amino)phenol m-chlorobenzoatePhenol, p-(bis(2-bromoethyl)amino)-, m-chlorobenzoateBenzoic acid, m-chloro-, p-(bis(2-bromoethyl)amino)phenyl esterRefChem:3694164-[bis(2-bromoethyl)amino]phenyl 3-chlorobenzoatep-[Bis(2-bromoethyl)amino]phenyl=m-chlorobenzoateCHEMBL3246938DTXSID00945649

Database identifiers

CAS: 22954-17-2
PubChem CID: 89935
DTXSID: DTXSID00945649
ChEMBL: CHEMBL3246938
Nikkaji: J50.092E

Properties

Computed structural properties

XLogP: 5.6
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 8
Heavy atoms: 23
Formal charge: 0
Complexity: 359

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