2,6-Difluorocinnamaldehyde - CAS 117338-43-9

Catalog:	BB003927
Product Name:	2,6-Difluorocinnamaldehyde
CAS:	117338-43-9
Synonyms:	(E)-3-(2,6-difluorophenyl)-2-propenal; (E)-3-(2,6-difluorophenyl)prop-2-enal

Technical Data

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Computed Properties

IUPAC Name:	(E)-3-(2,6-difluorophenyl)prop-2-enal
Description:	2,6-Difluorocinnamaldehyde (CAS# 117338-43-9) is a useful research chemical.
Molecular Weight:	168.14
Molecular Formula:	C9H6F2O
Canonical SMILES:	C1=CC(=C(C(=C1)F)C=CC=O)F
InChI:	InChI=1S/C9H6F2O/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1-6H/b3-2+
InChI Key:	ABQCTYYKKNJKPK-NSCUHMNNSA-N
Boiling Point:	236.583 °C at 760 mmHg
Density:	1.235 g/cm³
LogP:	2.17690

Publication Number	Title	Priority Date
US-2020129449-A1	Compounds, compositions and methods of use for nicotine cessation and chemoprevention	20181024
US-2021205237-A1	Compounds, compositions and methods of use for nicotine cessation and chemoprevention	20181024
EP-3784719-A1	Adherence-improving composition for textile material and associated reinforcing textile material	20180426
US-2021115310-A1	Adhesion-improving composition for textile material and associated reinforcing textile material	20180426
JP-2015083542-A	3-position substituted proline derivatives	20120208

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Carbonyl Compounds

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[1018141-88-2]
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[55441-25-3]
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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]; 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, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P313, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	169
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	168.03867113
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	168.03867113
Rotatable Bond Count:	2
Topological Polar Surface Area:	17.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2