4-Bromo-2-formylbenzonitrile - CAS 713141-12-9

Catalog:	BB034357
Product Name:	4-Bromo-2-formylbenzonitrile
CAS:	713141-12-9
Synonyms:	4-bromo-2-formylbenzonitrile; 4-bromo-2-formylbenzonitrile

Technical Data

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Computed Properties

IUPAC Name:	4-bromo-2-formylbenzonitrile
Description:	4-Bromo-2-formylbenzonitrile (CAS# 713141-12-9) is a useful research chemical.
Molecular Weight:	210.03
Molecular Formula:	C8H4BrNO
Canonical SMILES:	C1=CC(=C(C=C1Br)C=O)C#N
InChI:	InChI=1S/C8H4BrNO/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3,5H
InChI Key:	TWBKTVRLNPAITK-UHFFFAOYSA-N
Appearance:	Yellow powder
MDL:	MFCD15144645
LogP:	2.13328

Publication Number	Title	Priority Date
WO-2021087112-A1	Condensed bi-heterocycles as inhibiting agents for bruton's tyrosine kinase	20191030
CN-108250127-A	A kind of preparation method of isoindoline ketone compound and its derivative	20180115
CN-108250127-B	Preparation method of isoindolinone compounds and derivatives thereof	20180115
WO-2019051396-A1	SMALL MOLECULE INHIBITORS OF EBOLA VIRUSES AND LASSA FEVER, AND METHODS OF USE THEREOF	20170908
US-2021163454-A1	Small molecule inhibitors of ebola and lassa fever viruses and methods of use	20170908

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Related Functional Groups

Carbonyl Compounds

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2-(6-Methyl-2-pyridyl)acetic Acid Hydrochloride

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	196
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	208.94763
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	208.94763
Rotatable Bond Count:	1
Topological Polar Surface Area:	40.9
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8