Phenol, p-(bis(2-chloroethyl)amino)-, m-bromobenzoate

HCID 89923

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Basic information

CAS: 22953-52-2
Standard SMILES: O=C(Oc1ccc(N(CCCl)CCCl)cc1)c1cccc(Br)c1
InChIKey: SUZZKNCPUCQBBP-UHFFFAOYSA-N
Molecular formula: C17H16BrCl2NO2
Average molar mass: 417.1 g/mol
Monoisotopic mass: 414.97415

Names & identifiers

Preferred name: Phenol, p-(bis(2-chloroethyl)amino)-, m-bromobenzoate
IUPAC: [4-[bis(2-chloroethyl)amino]phenyl] 3-bromobenzoate
English name: p-[Bis(2-chloroethyl)amino]phenyl=m-bromobenzoate
Molecular formula: C17H16BrCl2NO2
Molecular weight: 417.12444

Names & synonyms

BRN 2767667p-(Bis(2-chloroethyl)amino)phenyl m-bromobenzoate22953-52-2Phenol, p-(bis(2-chloroethyl)amino)-, m-bromobenzoatep-(Bis(2-chloroethyl)amino)phenol m-bromobenzoateBenzoic acid, m-bromo-, p-(bis(2-chloroethyl)amino)phenyl esterDTXSID10177499RefChem:369435DTXCID00999904-[bis(2-chloroethyl)amino]phenyl 3-bromobenzoatep-[Bis(2-chloroethyl)amino]phenyl=m-bromobenzoateCHEMBL3246948

Database identifiers

CAS: 22953-52-2
PubChem CID: 89923
DTXSID: DTXSID10177499
ChEMBL: CHEMBL3246948
Nikkaji: J50.107G

Properties

Computed structural properties

XLogP: 5.3
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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