4-Acetylbenzoic acid

CAT: 0024-sc-238753Size: 1 gDry Ice: NoHazardous: No

1 / 1

CAT#:0024-sc-238753Size:1 g

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

586-89-0

Chemical Information

4-Acetylbenzoic Acid

structure in first source

CAS Number	586-89-0
PubChem CID	11470
IUPAC Name	4-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	190

SMILES

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

InChI

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

InChIKey

QBHDSQZASIBAAI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 586-89-0

CID: 11470

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	190
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-231439	3-Acetylbenzoic acid
sc-216164	2-Acetylbenzoic Acid
sc-277680	4,4,4-Trichlorobutyric acid
sc-262191	4,4,4-Trifluorobutyric acid
sc-262191A	4,4,4-Trifluorobutyric acid
sc-349750	4,4-difluoropentanoic acid
sc-349750A	4,4-difluoropentanoic acid
sc-210168	4,4'-Dithiobisbenzoic Acid
sc-217022	4,4'-Dithiobisphenylbutyric Acid
sc-226805	4,4-Difluorocyclohexanecarboxylic acid

Catalog	Name
TYD-00769-01	4-Acetylbenzoic acid
A07552-01	4-Acetylbenzoic Acid 98%
HY-W001939R-01	4-Acetylbenzoic acid (Standard)
232745-01	4-Acetylbenzoic acid 98+% (HPLC)
FA70722-01	4-Acetylbenzoic acid ethyl ester
HY-N1717-01	2-Acetylbenzoic acid
OR0060-01	3-Acetylbenzoic acid
A07540-01	2-Acetylbenzoic acid 97%
A07550-01	3-Acetylbenzoic acid 97%
232746-01	4-Acetylbenzoic acid methyl ester ≥97% (GC)