2- (4-Bromophenyl) -3-hydroxyacrylonitrile

CAT: 0024-sc-298092Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-298092Size:1 mg

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CAS Number

27956-41-8

Chemical Information

2-(4-Bromophenyl)-3-hydroxyacrylonitrile

CAS Number	27956-41-8
PubChem CID	12043335
IUPAC Name	(Z)-2-(4-bromophenyl)-3-hydroxyprop-2-enenitrile
Molecular Formula	C9H6BrNO
Molecular Weight	224.05
XLogP	2.2
Topological Polar Surface Area	44
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	220

SMILES

C1=CC(=CC=C1/C(=C/O)/C#N)Br

InChI

InChI=1S/C9H6BrNO/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-4,6,12H/b8-6+

InChIKey

RLNLEKCYESWZSJ-SOFGYWHQSA-N

Chemical Structure

2D Structure

CAS: 27956-41-8

CID: 12043335

Formula: C9H6BrNO

MW: 224.05

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	224.05
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	222.96328
Monoisotopic Mass	222.96328
Topological Polar Surface Area	44 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	220
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-305276A	2- (3,4-Dichlorophenyl) -3-hydroxyacrylonitrile
sc-305276	2- (3,4-Dichlorophenyl) -3-hydroxyacrylonitrile
sc-256401	3- (4-Bromophenyl) -1,2,4-oxadiazole
sc-261326	4- (4-Bromophenyl) -1,2,3-thiadiazole
sc-261326A	4- (4-Bromophenyl) -1,2,3-thiadiazole
sc-486663	2- (4-Bromophenyl) -1,3-dioxolane
sc-305062	2- (3-Bromophenyl) quinoline-4-carbohydrazide
sc-356819	4- (3-Bromophenyl) -2-methyl pyrimidine
sc-298742	3- (3-Bromophenyl) -1,2,4-oxadiazole
sc-339637A	2- (3-bromophenyl) -1,3,4-oxadiazole

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