3-Bromo-4,5-dimethoxybenzonitrile

CAT: 0024-sc-276091Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-276091Size:250 mg

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CAS Number

781654-31-7

Chemical Information

3-Bromo-4,5-dimethoxybenzonitrile

CAS Number	781654-31-7
PubChem CID	735526
IUPAC Name	3-bromo-4,5-dimethoxybenzonitrile
Molecular Formula	C9H8BrNO2
Molecular Weight	242.07
XLogP	2.3
Topological Polar Surface Area	42.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	213

SMILES

COC1=C(C(=CC(=C1)C#N)Br)OC

InChI

InChI=1S/C9H8BrNO2/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-4H,1-2H3

InChIKey

PTCVIEQABWPBTA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 781654-31-7

CID: 735526

Formula: C9H8BrNO2

MW: 242.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	242.07
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	240.97384
Monoisotopic Mass	240.97384
Topological Polar Surface Area	42.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	213
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
sc-265466	2-Bromo-4,5-dimethoxybenzonitrile
sc-284553A	5-Bromo-2,3-dimethoxybenzonitrile
sc-284553	5-Bromo-2,3-dimethoxybenzonitrile
sc-506338	3-Bromo-2,4-dimethoxybenzonitrile
sc-231612	3-Chloro-4,5-dimethoxybenzonitrile
sc-232114	3,5-Dimethoxybenzonitrile
sc-232015	3,4-Dimethoxybenzonitrile
sc-485527	2-Fluoro-4,5-dimethoxybenzonitrile
sc-237906	2-Amino-4,5-dimethoxybenzonitrile
sc-254365	2,5-Dimethoxybenzonitrile

Catalog	Name
OR31057	4-Bromo-3,5-dimethoxybenzonitrile
OR1027730-01	3-Bromo-4,5-Dimethoxybenzonitrile
OR1097569-01	4-bromo-2,5-dimethoxybenzonitrile
OR91583-01	2-Bromo-4,5-dimethoxybenzonitrile
OR1096557-01	5-bromo-2,4-dimethoxybenzonitrile
265833-01	5-Bromo-2,3-dimethoxybenzonitrile
OR321280	3-Bromo-2,4-dimethoxybenzonitrile
PC1023435-01	3-Fluoro-4,5-dimethoxybenzonitrile
FD31244-01	3,5-Dimethoxybenzonitrile
OR1062221-01	4-Bromo-2,6-dimethoxybenzonitrile