CAS 64068-76-4 2-Bromo-1-(4-octylphenyl)ethanone (HCID 11301375)

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Basic information

CAS: 64068-76-4
Standard SMILES: CCCCCCCCc1ccc(C(=O)CBr)cc1
InChIKey: OEFKRBPTEVTSLY-UHFFFAOYSA-N
Molecular formula: C16H23BrO
Average molar mass: 311.26 g/mol
Monoisotopic mass: 310.09322746

Names & identifiers

Preferred name: 2-Bromo-1-(4-octylphenyl)ethanone
IUPAC: 2-bromo-1-(4-octylphenyl)ethanone
English name: 2-bromo-1-(4-octylphenyl)ethanone
Molecular formula: C16H23BrO
Molecular weight: 311.26

Names & synonyms

2-bromo-1-(4-octylphenyl)ethanone64068-76-4DTXSID00461753RefChem:256849DTXCID90412572813-242-42-bromo-1-(4-octylphenyl)ethan-1-one2-Bromo-1-(4-octylphenyl)-ethanone2-bromo-4'-octylacetophenoneSCHEMBL3929949OEFKRBPTEVTSLY-UHFFFAOYSA-N2-Bromo-1-(4octyl-phenyl)-ethanone

Show more names

Ethanone, 2-bromo-1-(4-octylphenyl)-

2-Bromo-1-(4-octyl-phenyl)-ethanone2-Bromo-1-(4-octylphenyl)-1-ethanone

Database identifiers

CAS: 64068-76-4
PubChem CID: 11301375
DTXSID: DTXSID00461753
EC Number: 813-242-4
Nikkaji: J1.342.323G

Properties

Computed structural properties

XLogP: 6.4
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 9
Heavy atoms: 18
Formal charge: 0
Complexity: 219

Physicochemical properties

Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (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

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications · 1 item

Uses2-Bromo-1-(4-octylphenyl)-ethanone is an intermediate used in the synthesis of 1-Hydroxy Fingolimod (H942608), which is an impurity of Fingolimod (F805000), an immunomodulating drug, mostly used for treating multiple sclerosis (MS). Fingolimod is also a sphingosine-1-phosphate receptor modulator, which sequesters lymphocytes in lymph nodes, preventing them from contributing to an autoimmune reaction.