4-Ethynylbenzoic acid sodium

CAT: 0926-FE137782-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0926-FE137782-01Size:1 g

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CAS Number

144693-65-2

Smiles

C#CC1=CC=C (C=C1) C (=O) [O-].[Na+]

Molecular Formula

C9H6O2•Na

Molecular Weight

169.13 g/mol

Controlled

Chemical Information

Sodium 4-ethynylbenzoate

CAS Number	144693-65-2
PubChem CID	23720426
IUPAC Name	sodium 4-ethynylbenzoate
Molecular Formula	C9H5NaO2
Molecular Weight	168.12
Topological Polar Surface Area	40.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	196

SMILES

C#CC1=CC=C(C=C1)C(=O)[O-].[Na+]

InChI

InChI=1S/C9H6O2.Na/c1-2-7-3-5-8(6-4-7)9(10)11;/h1,3-6H,(H,10,11);/q;+1/p-1

InChIKey

VXBLAFDQGACQAR-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 144693-65-2

CID: 23720426

Formula: C9H5NaO2

MW: 168.12

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	168.12
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	168.01872368
Monoisotopic Mass	168.01872368
Topological Polar Surface Area	40.1 Å²
Heavy Atom Count	12
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	2
Compound Is Canonicalized	Yes

Catalog	Name
FE12473-01	2-Ethynylbenzoic acid
DHA74295-01	3-Ethynylbenzoic acid ethyl ester
MZC98595-01	3-Chloro-5-ethynylbenzoic acid
FC184514-01	4-Cyanobenzenesulfonic acid sodium
FM70816-01	4-Methoxybenzoic acid sodium
FA71348-01	4-Aminohippuric acid sodium
FE38191-01	4-Ethylbenzoic acid
FO34368-01	4-Octylbenzenesulfonic acid sodium salt
FH46993-01	4-Hydroxybenzoic acid sodium salt
GCA27937-01	4-Hydroxyvaleric Acid Sodium Salt

Catalog	Name
HY-19698A	4-Chlorophenoxyacetic acid (sodium)
GTR19246541	4-Chlorophenoxyacetic acid sodium
TRC-S665540-250MG	4-Sulfanylpentanoic Acid Sodium Salt
HY-19698AR-01	4-Chlorophenoxyacetic acid (sodium) (Standard)
HY-113899-01	Biotin 4-amidobenzoic acid (sodium)
260515	4-Aminobenzoic acid sodium salt
TYD-01273-01	Pyrimidine-4-carboxylic acid sodium
TRC-O231415-5G	4-Octylbenzenesulfonic Acid Sodium Salt
TRC-U789045-50MG	4-Undecylbenzenesulfonic Acid Sodium Salt
TRC-H807810-50G	4-Hydroxybenzenesulfonic Acid Sodium Salt