3-Ethynyl-benzoic acid

CAT: 0024-sc-289139ASize: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-289139ASize:1 g

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CAS Number

10601-99-7

Chemical Information

3-Ethynylbenzoic acid

CAS Number	10601-99-7
PubChem CID	15897047
IUPAC Name	3-ethynylbenzoic acid
Molecular Formula	C9H6O2
Molecular Weight	146.14
XLogP	2.3
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	11
Formal Charge	0
Complexity	199

SMILES

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

InChI

InChI=1S/C9H6O2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H,(H,10,11)

InChIKey

PHPIMLZTBYCDSX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 10601-99-7

CID: 15897047

Formula: C9H6O2

MW: 146.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	146.14
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	146.036779430
Monoisotopic Mass	146.036779430
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	199
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-290307A	4-Ethynyl-benzoic acid
sc-290307	4-Ethynyl-benzoic acid
sc-226457	4-[ (Trimethylsilyl) ethynyl]benzoic acid
sc-315053	4-[ (1-Hydroxycyclohexyl) ethynyl]benzoic acid
sc-254409	3- (Methylthio) benzoic acid
sc-312292	3-Allyloxy-benzoic acid
sc-344599A	3- (isobutylamino) benzoic acid
sc-344638	3- (phenylmethanesulfonamido) benzoic acid
sc-276067	3-Benzylsulfamoyl-benzoic acid
sc-344603A	3- (isonicotinoylamino) benzoic acid

Catalog	Name
275704-01	3-Ethynyl-benzoic acid
231886-01	3-Ethynyl-benzoic acid 98+%
OR400242-01	3-[ (Trimethylsilyl) ethynyl]benzoic acid
275698-01	4-Ethynyl-Benzoic Acid
OR452067	3-Ethynyl-benzoic acid ethyl ester
FMB39590-01	3-[2- (3-Aminophenyl) ethynyl]benzoic acid
OR8339-01	4-[ (Trimethylsilyl) ethynyl]benzoic acid
OR400258	2-[ (Trimethylsilyl) ethynyl]benzoic acid
PC1026942	3- (Fluorosulfonyl) -5- ((trimethylsilyl) ethynyl) benzoic acid
OR1004672-01	4-Ethyl-3-ethynyl-benzoic acid methyl ester