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

Catalog:	BB055411
Product Name:	2-Bromo-1-(4-octylphenyl)-ethanone
CAS:	64068-76-4
Synonyms:	2-bromo-1-(4-octylphenyl)ethanone; 2-bromo-4'-octylacetophenone; 1-(4-Octylphenyl)-2-bromoethanone; 2-Bromo-1-(4octyl-phenyl)-ethanone; 2-Bromo-1-(4-octyl-phenyl)-ethanone

Technical Data

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Computed Properties

IUPAC Name:	2-bromo-1-(4-octylphenyl)ethanone
Molecular Weight:	311.26
Molecular Formula:	C16H23BrO
Canonical SMILES:	CCCCCCCCC1=CC=C(C=C1)C(=O)CBr
InChI:	InChI=1S/C16H23BrO/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)16(18)13-17/h9-12H,2-8,13H2,1H3
InChI Key:	OEFKRBPTEVTSLY-UHFFFAOYSA-N

Publication Number	Title	Priority Date
CN-110963935-A	1-phenyl-2-aminoacetophenone derivative and medical application thereof	20180930
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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	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
Signal Word:	Warning

Complexity:	219
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	310.09323
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	310.09323
Rotatable Bond Count:	9
Topological Polar Surface Area:	17.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	6.4