2-Bromo-4,5-Diethoxybenzonitrile

CAT: 0127-OR1026047-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1026047-01Size:100 mg

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CAS Number

445007-64-7

Synonyms

2-bromo-4,5-diethoxybenzonitrile

Purity

97%

Smiles

CCOC1=C(C=C(C(=C1)C#N)Br)OCC

Chemical Information

2-Bromo-4,5-diethoxybenzonitrile

CAS Number	445007-64-7
PubChem CID	1225464
IUPAC Name	2-bromo-4,5-diethoxybenzonitrile
Molecular Formula	C11H12BrNO2
Molecular Weight	270.12
XLogP	3
Topological Polar Surface Area	42.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	15
Formal Charge	0
Complexity	238

SMILES

CCOC1=C(C=C(C(=C1)C#N)Br)OCC

InChI

InChI=1S/C11H12BrNO2/c1-3-14-10-5-8(7-13)9(12)6-11(10)15-4-2/h5-6H,3-4H2,1-2H3

InChIKey

ZWUUIGRMTVSDRU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 445007-64-7

CID: 1225464

Formula: C11H12BrNO2

MW: 270.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	270.12
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	269.00514
Monoisotopic Mass	269.00514
Topological Polar Surface Area	42.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	238
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
OR13384	2-Amino-4,5-diethoxybenzonitrile
OR95020-01	3,4-Diethoxybenzonitrile
OR1062698-01	2-Bromo-4,5-dichloroaniline
OR1085884-01	4-Bromo-2,5-thiazoledicarboxaldehyde
OR1093992	5-Bromo-2,4-dimethylbenzonitrile
PC111613-01	2-Bromo-4,5-difluoropyridine
OR1007555-01	2-Bromo-4,5-dimethoxyphenol
OR79599-01	4-Bromo-2,5-dichloropyridine
PC101079-01	5-Bromo-2,4-difluorobenzonitrile
PC2687-01	4-Bromo-2,5-difluoroiodobenzene

Catalog	Name
sc-274392	2-Bromo-4,5-diethoxybenzonitrile
sc-276090	3-Bromo-4,5-diethoxybenzonitrile
HY-I0969-01	3,4-Diethoxybenzonitrile
HY-I0969R-01	3,4-Diethoxybenzonitrile (Standard)
sc-262421A	5-bromo-2- (2-bromo-4-methylphenoxy) pyrimidine
ZCA57180-01	5-Bromo-2,4-dimethylphenol
NDA11174	4-Bromo-2,5-dimethylbenzaldehyde
FB67410-01	2-Bromo-4,5-difluorotoluene
FB149610	2-Bromo-4,5-ethylenedioxyacetophenone
YEA94211	4'-Bromo-2',5'-difluoroacetophenone