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4-Methoxycinnamonitrile, mixture of cis and trans

4-Methoxycinnamonitrile, mixture of cis and trans - CAS 28446-68-6

Catalog:	BB019850
Product Name:	4-Methoxycinnamonitrile, mixture of cis and trans
CAS:	28446-68-6
Synonyms:	3-(4-methoxyphenyl)prop-2-enenitrile

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Computed Properties

IUPAC Name:	(E)-3-(4-methoxyphenyl)prop-2-enenitrile
Description:	4-Methoxycinnamonitrile, mixture of cis and trans (CAS# 28446-68-6) is a useful research chemical.
Molecular Weight:	159.18
Molecular Formula:	C10H9NO
Canonical SMILES:	COC1=CC=C(C=C1)C=CC#N
InChI:	InChI=1S/C10H9NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7H,1H3
InChI Key:	CNBCNHHPIBKYBO-UHFFFAOYSA-N
Boiling Point:	127-140 °C (1 torr)
Density:	1.077 g/cm³
MDL:	MFCD00001934
LogP:	2.23198

Publication Number	Title	Priority Date
US-2020181068-A1	Process for hydrocyanation of terminal alkynes	20170517
US-10947186-B2	Process for hydrocyanation of terminal alkynes	20170517
EP-3553097-A1	Copolymer and optical film using same	20161207
US-2020095358-A1	Copolymer and optical film using same	20161207
EP-3331884-A1	Urea derivative or pharmacologically acceptable salt thereof	20150527

PMID	Publication Date	Title	Journal
19259472	20070301	Nematicidal Activity of Cassia and Cinnamon Oil Compounds and Related Compounds toward Bursaphelenchus xylophilus (Nematoda: Parasitaphelenchidae)	Journal of nematology

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Related Functional Groups

Nitrogen Compounds

[1427004-19-0]
DBCO-PEG4-NHS ester
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[1170836-25-5]
1-Cyclopentyl-5-nitro-1H-pyrazole
[78056-67-4]
2-(1-Benzyl-4-piperidyl)acetonitrile
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[158387-00-9]
3-Oxo-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanenitrile

GHS Hazard Statement:	H302 (97.67%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501
Signal Word:	Warning

Complexity:	193
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	159.068413911
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	159.068413911
Rotatable Bond Count:	2
Topological Polar Surface Area:	33 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1