3'-Bromo-4'-chloroacetophenone - CAS 54826-14-1

Catalog:	BB028828
Product Name:	3'-Bromo-4'-chloroacetophenone
CAS:	54826-14-1
Synonyms:	1-(3-bromo-4-chlorophenyl)ethanone; 1-(3-bromo-4-chlorophenyl)ethanone

Technical Data

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Computed Properties

IUPAC Name:	1-(3-bromo-4-chlorophenyl)ethanone
Description:	3'-Bromo-4'-chloroacetophenone (CAS# 54826-14-1) is a useful research chemical.
Molecular Weight:	233.49
Molecular Formula:	C8H6BrClO
Canonical SMILES:	CC(=O)C1=CC(=C(C=C1)Cl)Br
InChI:	InChI=1S/C8H6BrClO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,1H3
InChI Key:	WLNOSWNYESTEKE-UHFFFAOYSA-N
Boiling Point:	310.282 °C at 760 mmHg
Density:	1.566 g/cm³
LogP:	3.30510

Publication Number	Title	Priority Date
AU-2018276611-A1	Method for predicting therapeutic effect of LSD1 inhibitor based on expression of INSM1	20170531
EP-3633380-A1	Method for predicting therapeutic effect of lsd1 inhibitor based on expression of insm1	20170531
KR-20200007975-A	Methods of Predicting Therapeutic Effects of LSD1 Inhibitors Based on Expression of INSM1	20170531
TW-201907162-A	Prediction method for therapeutic effect of LSD1 inhibitor based on INSM1 performance	20170531
US-2020190175-A1	Method for predicting therapeutic effect of lsd1 inhibitor based on expression of insm1	20170531

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	160
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	231.92906
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	231.92906
Rotatable Bond Count:	1
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9