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(E)-3-(4-Amino-3,5-dimethylphenyl)acrylonitrile

(E)-3-(4-Amino-3,5-dimethylphenyl)acrylonitrile - CAS 500292-94-4

Catalog:	BB026896
Product Name:	(E)-3-(4-Amino-3,5-dimethylphenyl)acrylonitrile
CAS:	500292-94-4
Synonyms:	(E)-3-(4-amino-3,5-dimethylphenyl)-2-propenenitrile; (E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile
Description:	(E)-3-(4-Amino-3,5-dimethylphenyl)acrylonitrile (CAS# 500292-94-4) is a useful research chemical for organic synthesis and other chemical processes.
Molecular Weight:	172.23
Molecular Formula:	C11H12N2
Canonical SMILES:	CC1=CC(=CC(=C1N)C)C=CC#N
InChI:	InChI=1S/C11H12N2/c1-8-6-10(4-3-5-12)7-9(2)11(8)13/h3-4,6-7H,13H2,1-2H3/b4-3+
InChI Key:	JNRBSZUSHVFWIK-ONEGZZNKSA-N
LogP:	3.00358

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Related Functional Groups

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GHS Hazard Statement:	H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement:	P201, P202, P261, P272, P280, P281, P302+P352, P305+P351+P338, P308+P313, P310, P321, P333+P313, P363, P405, and P501
Signal Word:	Danger

Complexity:	224
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	172.100048391
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	172.100048391
Rotatable Bond Count:	1
Topological Polar Surface Area:	49.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1