3-(3,5-Difluorophenyl)-3-oxopropanenitrile - CAS 842140-51-6

Name: 3-(3,5-Difluorophenyl)-3-oxopropanenitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB037156
Product Name:	3-(3,5-Difluorophenyl)-3-oxopropanenitrile
CAS:	842140-51-6
Synonyms:	3-(3,5-difluorophenyl)-3-oxopropanenitrile; 3-(3,5-difluorophenyl)-3-oxopropanenitrile

Technical Data

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Patents

Computed Properties

IUPAC Name:	3-(3,5-difluorophenyl)-3-oxopropanenitrile
Description:	3-(3,5-Difluorophenyl)-3-oxopropanenitrile (CAS# 842140-51-6) is used in preparation of novel thienopyrimidones as TRPA1 inhibitors.
Molecular Weight:	181.14
Molecular Formula:	C9H5F2NO
Canonical SMILES:	C1=C(C=C(C=C1F)F)C(=O)CC#N
InChI:	InChI=1S/C9H5F2NO/c10-7-3-6(4-8(11)5-7)9(13)1-2-12/h3-5H,1H2
InChI Key:	YNNWBLSXFFMWQX-UHFFFAOYSA-N
Boiling Point:	303.7 °C at 760 mmHg
Density:	1.3 g/cm³
MDL:	MFCD02260784
LogP:	2.06118

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[17746-05-3]C11H21ClO
Undecanoyl chloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[35153-16-3]C16H30O2
(Z)-10-Tetradecenyl Acetate

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-2021107918-A1	Novel Thienopyrimidones	20191015
US-11136336-B2	Thienopyrimidones	20191015
AU-2012249801-A1	Pyrazolopyridazines and methods for treating retinal-degenerative diseases and hearing loss associated with Usher syndrome	20110425
AU-2012249801-B2	Pyrazolopyridazines and methods for treating retinal-degenerative diseases and hearing loss associated with Usher syndrome	20110425
EP-2701510-A1	Pyrazolopyridazines and methods for treating retinal-degenerative diseases and hearing loss associated with usher syndrome	20110425

Complexity:	235
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	181.03392011
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	181.03392011
Rotatable Bond Count:	2
Topological Polar Surface Area:	40.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7