2- (1-Phenylethylidene) malononitrile

CAT: 0926-FAA44787-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0926-FAA44787-01Size:1 g

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CAS Number

5447-87-0

MDL Number

MFCD00159012

Smiles

CC (=C (C#N) C#N) C1=CC=CC=C1

Molecular Formula

C11H8N2

Molecular Weight

168.19 g/mol

Controlled

Chemical Information

Propanedinitrile, 2-(1-phenylethylidene)-

CAS Number	5447-87-0
PubChem CID	79530
IUPAC Name	2-(1-phenylethylidene)propanedinitrile
Molecular Formula	C11H8N2
Molecular Weight	168.19
XLogP	2.1
Topological Polar Surface Area	47.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	283

SMILES

CC(=C(C#N)C#N)C1=CC=CC=C1

InChI

InChI=1S/C11H8N2/c1-9(11(7-12)8-13)10-5-3-2-4-6-10/h2-6H,1H3

InChIKey

ZVOMMPYHGITOEF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5447-87-0

CID: 79530

Formula: C11H8N2

MW: 168.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	168.19
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	168.068748264
Monoisotopic Mass	168.068748264
Topological Polar Surface Area	47.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	283
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
HAA02848-01	N- (2-Phenylethylidene) hydroxylamine
SCA65582-01	N- (2,2,2-Trifluoro-1-phenylethylidene) hydroxylamine
FP152726-01	2-Phenyl-malononitrile
CHA54063-01	{[ (Methylsulfanyl) methanethioyl]amino} (1-phenylethylidene) amine
BTA51545-01	N-[2- (1H-1,3-Benzodiazol-2-yl) -1-phenylethylidene]hydroxylamine
CAA70023-01	2-[ (4-Nitrophenyl) methylene]malononitrile
FP130584	(4-Piperidin-1-ylbenzylidene) malononitrile
FD60151	Dimethyl (2R,3R) -2,3-O- (1-Phenylethylidene) -L-tartrate
EMB97407-01	N-[2- (1-Methyl-1H-1,3-benzodiazol-2-yl) -1-phenylethylidene]hydroxylamine
FM05478	(4-Methoxybenzylidene) malononitrile

Catalog	Name
sc-298014A	2- (1-Phenylethylidene) malononitrile
OR24860	2- (2-bromo-1-phenylethylidene) malononitrile
sc-224651	(1-Ethoxyethylidene) malononitrile
OR13891	2- (1-Ethoxyethylidene) malononitrile
RG-H251813-01	2- (1-Hydroxyethylidene) Malononitrile
OR24930	2- (1-cyclopropylethylidene) malononitrile
RG-M082529-01	2- (1-Methoxyethylidene) Malononitrile
OR1003874-01	(1-Amino-2-phenoxyethylidene) malononitrile
OR346445	2- (1-Ethoxy-propylidene) malononitrile
HY-W778716-01	2- (1-Ethoxyethylidene) malononitrile-13C2