3-Bromobenzoylacetonitrile - CAS 70591-86-5

Catalog:	BB034188
Product Name:	3-Bromobenzoylacetonitrile
CAS:	70591-86-5
Synonyms:	3-(3-bromophenyl)-3-oxopropanenitrile; 3-(3-bromophenyl)-3-oxopropanenitrile

Technical Data

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Computed Properties

IUPAC Name:	3-(3-bromophenyl)-3-oxopropanenitrile
Description:	3-Bromobenzoylacetonitrile (CAS# 70591-86-5) is a useful research chemical.
Molecular Weight:	224.05
Molecular Formula:	C9H6BrNO
Canonical SMILES:	C1=CC(=CC(=C1)Br)C(=O)CC#N
InChI:	InChI=1S/C9H6BrNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
InChI Key:	VBFNSHGLANEMRM-UHFFFAOYSA-N
Boiling Point:	364.826 °C at 760 mmHg
Density:	1.524 g/cm³
MDL:	MFCD02260778
LogP:	2.54548

Publication Number	Title	Priority Date
CN-112812040-A	Amidine acylhydrazone compound and preparation method thereof	20210106
WO-2020009176-A1	Amide compound having bet proteolysis-inducing action and medicinal application thereof	20180704
JP-2020186251-A	Amide compounds with BET proteolysis-inducing action and their uses as pharmaceuticals	20180704
JP-6744516-B2	Amide compound having BET proteolysis-inducing action and use thereof as a medicine	20180704
JP-WO2020009176-A1	Amide compound having a BET proteolysis-inducing action and use thereof as a medicine	20180704

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]; 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	218
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	222.96328
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	222.96328
Rotatable Bond Count:	2
Topological Polar Surface Area:	40.9
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7