1-(3,5-Bis(phenylmethoxy)phenyl)-2-bromoethan-1-one

HCID 120097

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Basic information

CAS: 28924-18-7
Standard SMILES: O=C(CBr)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIKey: JIQMOQSQAVBFLO-UHFFFAOYSA-N
Molecular formula: C22H19BrO3
Average molar mass: 411.3 g/mol
Monoisotopic mass: 410.05176

Names & identifiers

Preferred name: 1-(3,5-Bis(phenylmethoxy)phenyl)-2-bromoethan-1-one
IUPAC: 1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethanone
English name: 1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethan-1-one
Molecular formula: C22H19BrO3
Molecular weight: 411.29

Names & synonyms

1-(3,5-Bis(phenylmethoxy)phenyl)-2-bromoethan-1-one1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethanoneEINECS 249-314-1B8WH676DPH1-[3,5-BIS(PHENYLMETHOXY)PHENYL]-2-BROMOETHAN-1-ONEDTXSID601831261-(3,5-Bis(phenylmethoxy)phenyl)-2-bromoethanoneEthanone, 1-(3,5-bis(phenylmethoxy)phenyl)-2-bromo-Ethanone, 1-[3,5-bis(phenylmethoxy)phenyl]-2-bromo-RefChem:74248DTXCID7010561728924-18-7

Show more names

Terbutaline-003TerbutalineImpurity47Terbutaline Impurity 3Terbutaline Impurity 7Terbutaline Impurity INT13',5'-dibenzyloxy-α-bromoacetophenone3',5'-Bis(benzyloxy)-2-broMo-acetophenone

2-Bromo-3',5'-dibenzyloxyacetphenone1-[3,5-bis(benzyloxy)phenyl]-2-bromoethanone1-(3,5-Bis(benzyloxy)phenyl)-2-bromoethanone1-(3,5-bis(benzyloxy)phenyl)-2-bromoethan-1-one2-bromo-1-[3,5-bis(phenylmethoxy)phenyl]ethanoneMFCD073691811-[3,5-bis(benzyloxy)phenyl]-2-bromoethan-1-oneTerbutaline Impurity 43

Database identifiers

CAS: 28924-18-7
PubChem CID: 120097
DTXSID: DTXSID60183126
UNII: B8WH676DPH
EC Number: 249-314-1
Nikkaji: J286.483E

Properties

Computed structural properties

XLogP: 5.3
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 8
Heavy atoms: 26
Formal charge: 0
Complexity: 386

Physicochemical properties

Melting point: 84 · 84-86°C
Boiling point: 523.8 · 523.8±45.0 °C(Predicted)
Density: 1.354 · 1.354±0.06 g/cm3(Predicted)
solubility: soluble in Dichloromethane, Ethyl Acetate, Methanol
form: Solid
color: White
InChI: InChI=1S/C22H19BrO3/c23-14-22(24)19-11-20(25-15-17-7-3-1-4-8-17)13-21(12-19)26-16-18-9-5-2-6-10-18/h1-13H,14-16H2
InChIKey: JIQMOQSQAVBFLO-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC(OCC2=CC=CC=C2)=CC(OCC2=CC=CC=C2)=C1)CBr
FDA UNII: 8 WH676DPH · B8WH676DPH