5-Chloro-2-ethynylbenzaldehyde

CAT: 0127-OR1002488-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1002488-01Size:100 mg

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CAS Number

1309565-97-6

Purity

95%

Smiles

O=CC1=CC(Cl)=CC=C1C#C

Chemical Information

5-Chloro-2-ethynylbenzaldehyde

CAS Number	1309565-97-6
PubChem CID	71573549
IUPAC Name	5-chloro-2-ethynylbenzaldehyde
Molecular Formula	C9H5ClO
Molecular Weight	164.59
XLogP	2.3
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	11
Formal Charge	0
Complexity	191

SMILES

C#CC1=C(C=C(C=C1)Cl)C=O

InChI

InChI=1S/C9H5ClO/c1-2-7-3-4-9(10)5-8(7)6-11/h1,3-6H

InChIKey

YMVRAAKGJMCDHK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1309565-97-6

CID: 71573549

Formula: C9H5ClO

MW: 164.59

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	164.59
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	164.0028925
Monoisotopic Mass	164.0028925
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	191
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
OR01514-01	2-Ethynylbenzaldehyde
OR01516-01	4-Ethynylbenzaldehyde
OR1082140-01	2-Chloro-5-ethylbenzaldehyde
OR1082111-01	5-chloro-2-ethylbenzaldehyde
OR01515-01	3-Ethynylbenzaldehyde
OR01512-01	3- (Trimethylsilyl) ethynylbenzaldehyde
OR01513-01	4- (Trimethylsilyl) ethynylbenzaldehyde
OR1086663-01	3-Bromo-2-chloro-5-ethylbenzaldehyde
OR1082123-01	3-Chloro-5-ethylbenzaldehyde
OR1064229-01	4-Chloro-2-ethylbenzaldehyde

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