2-Bromo-4-cyanobenzaldehyde

CAT: 0926-FB34034-01Size: 2 gDry Ice: NoHazardous: No

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CAT#:0926-FB34034-01Size:2 g

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CAS Number

89891-69-0

MDL Number

MFCD09261031

Smiles

Brc1cc (ccc1C=O) C#N

Molecular Formula

C8H4BrNO

Molecular Weight

210.03 g/mol

Controlled

Chemical Information

3-Bromo-4-formylbenzonitrile

CAS Number	89891-69-0
PubChem CID	20510518
IUPAC Name	3-bromo-4-formylbenzonitrile
Molecular Formula	C8H4BrNO
Molecular Weight	210.03
XLogP	1.8
Topological Polar Surface Area	40.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	196

SMILES

C1=CC(=C(C=C1C#N)Br)C=O

InChI

InChI=1S/C8H4BrNO/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,5H

InChIKey

ADHKMYHLJHBOKB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 89891-69-0

CID: 20510518

Formula: C8H4BrNO

MW: 210.03

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	210.03
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	208.94763
Monoisotopic Mass	208.94763
Topological Polar Surface Area	40.9 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	196
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
263990-01	2-Bromo-4-cyanobenzaldehyde
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