trans-2,4-Difluorocinnamic acid - CAS 94977-52-3

Catalog:	BB041593
Product Name:	trans-2,4-Difluorocinnamic acid
CAS:	94977-52-3
Synonyms:	(E)-3-(2,4-difluorophenyl)prop-2-enoic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
Description:	trans-2,4-Difluorocinnamic acid (CAS# 94977-52-3) is a useful research chemical.
Molecular Weight:	184.14
Molecular Formula:	C9H6F2O2
Canonical SMILES:	C1=CC(=C(C=C1F)F)C=CC(=O)O
InChI:	InChI=1S/C9H6F2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChI Key:	PQDXPFJQTKGTFP-DUXPYHPUSA-N
Boiling Point:	272 °C at 760 mmHg
Melting Point:	216-218 °C
Purity:	> 98.0 % (GC) (T)
Density:	1.379 g/cm³
Appearance:	White to pale yellow powder
Storage:	Sealed in dry, Room Temperature
MDL:	MFCD00010317
LogP:	2.06260

Publication Number	Title	Priority Date
WO-2021119554-A1	Compositions and methods for potentiating immune activity	20191212
WO-2017125946-A1	(e)-4-(4-acrylamidophenoxy)-n-methylpicolinamide conjugates as potential anticancer agents	20160120
US-2021163413-A1	(e)-4-(4-acrylamidophenoxy)-n-methylpicolinamide conjugates as potential anticancer agents	20160120
JP-2018517731-A	NRF2 regulator	20150615
US-10604509-B2	Nrf2 regulators	20150615

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Related Functional Groups

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	216
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	184.03358575
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	184.03358575
Rotatable Bond Count:	2
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1