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3,4-Dimethoxycinnamonitrile, predominantly trans

3,4-Dimethoxycinnamonitrile, predominantly trans - CAS 6443-72-7

Catalog:	BB032471
Product Name:	3,4-Dimethoxycinnamonitrile, predominantly trans
CAS:	6443-72-7
Synonyms:	(E)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	(E)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
Description:	3,4-Dimethoxycinnamonitrile, predominantly trans (CAS# 6443-72-7) is a useful research chemical compound.
Molecular Weight:	189.21
Molecular Formula:	C11H11NO2
Canonical SMILES:	COC1=C(C=C(C=C1)C=CC#N)OC
InChI:	InChI=1S/C11H11NO2/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-6,8H,1-2H3/b4-3+
InChI Key:	WGPTVEZJYRFEGT-ONEGZZNKSA-N
Boiling Point:	317 °C
Density:	1.101 g/cm³
MDL:	MFCD00001931
LogP:	2.24058

Publication Number	Title	Priority Date
AU-2013245452-A1	New process for the synthesis of (2E)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile, and application in the synthesis of ivabradine and addition salts thereof with a pharmaceutically acceptable acid	20121108
AU-2013245452-B2	New process for the synthesis of (2E)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile, and application in the synthesis of ivabradine and addition salts thereof with a pharmaceutically acceptable acid	20121108
AU-2013245452-C1	New process for the synthesis of (2E)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile, and application in the synthesis of ivabradine and addition salts thereof with a pharmaceutically acceptable acid	20121108
CA-2831289-A1	New process for the synthesis of (2e)-3(3,4-dimethoxyphenyl)prop-2-enenitrile, and application in the synthesis of ivabradine and addition salts thereof with a pharmaceutically acceptable acid	20121108
CA-2831289-C	New process for the synthesis of (2e)-3(3,4-dimethoxyphenyl)prop-2-enenitrile, and application in the synthesis of ivabradine and addition salts thereof with a pharmaceutically acceptable acid	20121108

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Related Functional Groups

Nitrogen Compounds

[937273-31-9]
2-[(Allyloxy)methyl]-1-(2-chloroethoxy)-4-nitrobenzene
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[1243387-55-4]
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene
[55877-31-1]
1-Benzofuran-3-carbonitrile
[618-40-6]
1-Methyl-1-phenylhydrazine
[78056-67-4]
2-(1-Benzyl-4-piperidyl)acetonitrile

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, P312, P322, P330, P363, and P501
Signal Word:	Warning

Complexity:	241
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	189.078978594
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	189.078978594
Rotatable Bond Count:	3
Topological Polar Surface Area:	42.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6