3-Acetamidobenzoic Acid

CAT: 0024-sc-357589Size: 25 gDry Ice: NoHazardous: No

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CAT#:0024-sc-357589Size:25 g

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CAS Number

587-48-4

Chemical Information

3-Acetamidobenzoic acid

RN given refers to parent cpd

CAS Number	587-48-4
PubChem CID	48847
IUPAC Name	3-acetamidobenzoic acid
Molecular Formula	C9H9NO3
Molecular Weight	179.17
XLogP	1.3
Topological Polar Surface Area	66.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	215

SMILES

CC(=O)NC1=CC=CC(=C1)C(=O)O

InChI

InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)

InChIKey

RGDPZMQZWZMONQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 587-48-4

CID: 48847

Formula: C9H9NO3

MW: 179.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	179.17
XLogP3	1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	179.058243149
Monoisotopic Mass	179.058243149
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	215
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-357665	4-Acetamidobenzoic Acid
sc-357665A	4-Acetamidobenzoic Acid
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
sc-209691	3,3'-Dithiobisbenzoic Acid
sc-347292	3,3-dicyclopropylpropanoic acid

Catalog	Name
GTR19250699-01	3-Acetamidobenzoic acid
GM0898-500g	4-Acetamidobenzoic acid
A231270	3-Amino-5-acetamidobenzoic Acid
A00700-01	P-Acetamidobenzoic acid 97%
A00695-01	M-Acetamidobenzoic acid 98%
BEA86153-01	4-Bromo-2-acetamidobenzoic acid
NBA66755-01	2-Chloro-4-acetamidobenzoic acid
OR1079491-01	2-Acetoxy-5-acetamidobenzoic acid
34825450-1g	3,3',5-Triiodothyroacetic acid, free acid
D54560-01	3 3'-Dithiodipropionic acid