3-Phenylacrylonitrile - CAS 4360-47-8

Name: 3-Phenylacrylonitrile
Brand: BOC Sciences
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Catalog:	BB025429
Product Name:	3-Phenylacrylonitrile
CAS:	4360-47-8
Synonyms:	(E)-3-phenyl-2-propenenitrile; (E)-3-phenylprop-2-enenitrile

Technical Data

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Computed Properties

IUPAC Name:	(E)-3-phenylprop-2-enenitrile
Description:	3-Phenylacrylonitrile (CAS# 4360-47-8 ) is a useful research chemical.
Molecular Weight:	129.16
Molecular Formula:	C9H7N
Canonical SMILES:	C1=CC=C(C=C1)C=CC#N
InChI:	InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/b7-4+
InChI Key:	ZWKNLRXFUTWSOY-QPJJXVBHSA-N
Boiling Point:	254-255 °C
Melting Point:	18-20°C
Flash Point:	>230 oF
Purity:	96%
Density:	1.028 g/mL at 25 °C(lit.)
Solubility:	water, 1067 mg/L @ 25 °C (est)
MDL:	MFCD00001930
LogP:	2.22338
Refractive Index:	n20/D 1.601(lit.)

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Related Functional Groups

Nitrogen Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[1243387-55-4]C10H8F3NO3
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene
[865774-78-3]C16H21F2NO2
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[1170836-29-9]C12H12F3N5
3-(1',3'-Dimethyl-5-(trifluoromethyl)-1'H,2H-[3,4'-bipyrazol]-2-yl)propanenitrile
[862649-86-3]C12H8ClNO5S
3-[(4-Chlorophenyl)sulfonyl]-5-nitrophenol

GHS Hazard Statement:	H301 (98.39%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P272, P280, P301+P310, P302+P352, P312, P321, P322, P330, P333+P313, P363, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
CN-113457708-A	CoN @ C porous material, preparation method thereof and application of CoN @ C porous material in synthesis of aromatic nitrile compound	20210630
CN-113292454-A	AIE molecule with cinnamonitrile as framework structure and preparation method and application thereof	20210603
CN-112961079-A	Method for dehydrating primary amide into nitriles by cobalt catalysis	20210304
CN-112522245-A	Modification and application of nitrile hydratase amino acid motif	20201209
CN-112322606-A	Nitrile hydratase mutant and application thereof	20201120

PMID	Publication Date	Title	Journal
22466421	20120401	Reversible targeting of noncatalytic cysteines with chemically tuned electrophiles	Nature chemical biology
21718064	20110801	Influence of the electronic characteristics of N-donor ligands in the excited state of heteronuclear gold(I)-copper(I) systems	Inorganic chemistry
20725724	20110101	A nitrilase from a metagenomic library acts regioselectively on aliphatic dinitriles	Applied microbiology and biotechnology
20652185	20100921	Direct oxidative coupling of benzenes with acrylonitriles to cinnamonitriles catalyzed by Pd(OAc)(2)/HPMoV/O(2) system	Organic & biomolecular chemistry
19831423	20091120	Abundant lattice inclusion phenomenon with sterically hindered and inherently shape-selective tetraarylpyrenes	The Journal of organic chemistry

Complexity:	155
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	129.057849228
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	129.057849228
Rotatable Bond Count:	1
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2