3-Acetylbenzoic acid

CAT: 0024-sc-231439Size: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-231439Size:1 g

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CAS Number

586-42-5

Chemical Information

3-Acetylbenzoic acid

CAS Number	586-42-5
PubChem CID	220324
IUPAC Name	3-acetylbenzoic acid
Molecular Formula	C9H8O3
Molecular Weight	164.16
XLogP	1.6
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	198

SMILES

CC(=O)C1=CC(=CC=C1)C(=O)O

InChI

InChI=1S/C9H8O3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3,(H,11,12)

InChIKey

CHZPJUSFUDUEMZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 586-42-5

CID: 220324

Formula: C9H8O3

MW: 164.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	164.16
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	164.047344113
Monoisotopic Mass	164.047344113
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	198
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-216164	2-Acetylbenzoic Acid
sc-238753	4-Acetylbenzoic acid
sc-349016A	4-acetylbenzoic acid hydrate
sc-349016	4-acetylbenzoic acid hydrate
sc-356780A	3,3'-Thiodipropionic acid
sc-484748	3,3'-Iminodipropionic Acid
sc-238635	3,3-Dimethylbutyric acid
sc-231960	3,3'-Dichloropivalic acid
sc-322637A	3,3-Dimethylglutaric acid
sc-347292A	3,3-dicyclopropylpropanoic acid

Catalog	Name
OR0060-01	3-Acetylbenzoic acid
A07550-01	3-Acetylbenzoic acid 97%
HY-N1717-01	2-Acetylbenzoic acid
TYD-00769-01	4-Acetylbenzoic acid
A07540-01	2-Acetylbenzoic acid 97%
A07552-01	4-Acetylbenzoic Acid 98%
HY-W001939R-01	4-Acetylbenzoic acid (Standard)
A0202-30	2-Acetylbenzoic Acid (3-Hydroxy-3-methylphthalide)
232745-01	4-Acetylbenzoic acid 98+% (HPLC)