4-(3-Chloropropoxy)-3-methoxyacetophenone

HCID 7314264CAS 58113-30-7

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cc(C(C)=O)ccc1OCCCCl
InChIKey: RBBVSSYQKVBALO-UHFFFAOYSA-N
Molecular formula: C12H15ClO3
Average molar mass: 242.7 g/mol
Monoisotopic mass: 242.07097202

Names & identifiers

Preferred name: 4-(3-Chloropropoxy)-3-methoxyacetophenone
IUPAC: 1-[4-(3-chloropropoxy)-3-methoxyphenyl]ethanone
English name: 4-(3-chloropropoxy)-3-methoxyacetophenone
Molecular formula: C12H15ClO3
Molecular weight: 242.7

Names & synonyms

58113-30-71-(4-(3-Chloropropoxy)-3-methoxyphenyl)ethanone1-[4-(3-chloropropoxy)-3-methoxyphenyl]ethanone4-(3-chloropropoxy)-3-methoxyacetophenoneEthanone, 1-[4-(3-chloropropoxy)-3-methoxyphenyl]-9M768QMU9VEthanone, 1-(4-(3-chloropropoxy)-3-methoxyphenyl)-1-(4-(3-chloropropoxy)-3-methoxyphenyl]ethanoneRefChem:513166611-628-5MFCD051565721-[4-(3-Chloropropoxy)-3-methoxyphenyl]ethan-1-one

Show more names

LS-177-M1Iloperidone Chloropropoxy Impurity4-(3-CHLOROPROPOXY)-3-METHOXYACETOPHENONE, 58113-30-7

1-(4-(3-chloropropoxy)-3-methoxyphenyl)ethan-1-oneEthanone,1-[4-(3-chloropropoxy)-3-methoxyphenyl]-Iloperidone USP RC AAgomelatine Intermediates3-(4-Acetyl-2-methoxyphenoxy)propyl chloride1-(4-(3-Chloropropoxy)UNII-9M768QMU9V1-[4-(3-chloropropoxy)-3-methoxy-phenyl]ethanone

Database identifiers

CAS: 58113-30-7
PubChem CID: 7314264
DTXSID: DTXSID80428521
UNII: 9M768QMU9V
EC Number: 611-628-5

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 16
Formal charge: 0
Complexity: 220

Physicochemical properties

Boiling point: 367 · 367.0±27.0 °C(Predicted)
Density: 1.137 · 1.137±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Acetone, Chloroform, Dichloromethane, Ethyl Acetate, Methanol
form: Solid
color: White
FDA UNII: 9 M768QMU9V · 9M768QMU9V
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
HazardClass: IRRITANT
HS Code: 2914710000 · 2914710000

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2914710000
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362