4-Amino-3,5-difluorobenzonitrile - CAS 110301-23-0

Catalog:	BB002610
Product Name:	4-Amino-3,5-difluorobenzonitrile
CAS:	110301-23-0
Synonyms:	4-amino-3,5-difluorobenzonitrile; 4-amino-3,5-difluorobenzonitrile

Technical Data

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Patents

Computed Properties

IUPAC Name:	4-amino-3,5-difluorobenzonitrile
Description:	4-Amino-3,5-difluorobenzonitrile can be used to prepare tricyclic AKR1C3 dependent KARS inhibitors to treat diseases and disorders mediated by an AKR1C3 dependent KARS inhibitor.
Molecular Weight:	154.12
Molecular Formula:	C7H4F2N2
Canonical SMILES:	C1=C(C=C(C(=C1F)N)F)C#N
InChI:	InChI=1S/C7H4F2N2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2H,11H2
InChI Key:	KVHGANXAAWNSFM-UHFFFAOYSA-N
LogP:	1.99988

Publication Number	Title	Priority Date
WO-2021102052-A1	Directed conjugation technologies	20191118
CN-108947782-B	Bromofluoride multi-substituted benzaldehyde derivative and preparation method thereof	20180815
WO-2019053046-A1	ORGANIC MOLECULES, ESPECIALLY FOR USE IN OPTOELECTRONIC DEVICES	20170915
EP-3681974-A1	Organic molecules, in particular for use in optoelectronic devices	20170915
US-2020231604-A1	Organic molecules for use in optoelectronic devices	20170915

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GHS Hazard Statement:	H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	174
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	154.03425446
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	154.03425446
Rotatable Bond Count:	0
Topological Polar Surface Area:	49.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2