CAS 1835-11-6 1-(4-Benzyloxy-3-methoxy-phenyl)-ethanone (HCID 99215)

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Basic information

CAS: 1835-11-6
Standard SMILES: COc1cc(C(C)=O)ccc1OCc1ccccc1
InChIKey: HRUAWSQBQLYDKH-UHFFFAOYSA-N
Molecular formula: C16H16O3
Average molar mass: 256.3 g/mol
Monoisotopic mass: 256.10994437

Names & identifiers

Preferred name: 1-(4-Benzyloxy-3-methoxy-phenyl)-ethanone
IUPAC: 1-(3-methoxy-4-phenylmethoxyphenyl)ethanone
English name: 4-Benzyloxy-3-methoxyacetophenone
Molecular formula: C16H16O3
Molecular weight: 256.3

Names & synonyms

1-(4-Benzyloxy-3-methoxy-phenyl)-ethanoneRefChem:424818683-455-31835-11-61-(4-(benzyloxy)-3-methoxyphenyl)ethanone4'-Benzyloxy-3'-methoxyacetophenone4-Benzyloxy-3-methoxyacetophenone1-(3-methoxy-4-phenylmethoxyphenyl)ethanone1-(4-Benzyloxy-3-methoxyphenyl)ethanoneAcetophenone, 4'-(benzyloxy)-3'-methoxy-Ethanone, 1-[3-methoxy-4-(phenylmethoxy)phenyl]-MFCD00017326

Show more names

FMX15114-A1dopamine-002TIMTEC-BB SBB008382Acetovanillone benzyl ether3'-Methoxy-4'-(benzyloxy)acetophenone4’-(benzyloxy)-3’-methoxy-acetophenon

1-(3-Methoxy-4-(phenylmethoxy)phenyl)ethanone1-[4-(benzyloxy)-3-methoxyphenyl]ethan-1-one1-[4-(Benzyloxy)-3-methoxyphenyl]ethanoneEthanone, 1-(3-methoxy-4-(phenylmethoxy)phenyl)-NSC-2012341-(4-(benzyloxy)-3-methoxyphenyl)ethan-1-one1-acetyl-3-methoxy-4-(phenylmethoxy)benzeneNSC 201234

Database identifiers

CAS: 1835-11-6

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 284

Physicochemical properties

Melting point: 85 · 85-87°C
Boiling point: 396.5 · 396.5±27.0 °C(Predicted)
Density: 1.115 · 1.115±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Acetonitrile (Slightly), Dichloromethane (Slightly), DMSO (Slightly, Heated)
form: Solid
color: White to Off-White
BRN: 1885776 · 1885776
EWG's Food Scores: 1 · 1
FDA UNII: 24 ZK4PM · WNL24ZK4PM
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501
Safety Statements: 22 · 22-24/25

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAquatic Acute 1 (100%)

Safety data

rtecs: AM5966000
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501