5-Acetylsalicylic Acid

CAT: 1299-RG-A010400-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RG-A010400-01Size:10 mg

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CAS Number

13110-96-8

Synonyms

5-Acetyl-2-hydroxybenzoic Acid

Molecular Formula

C9H8O4

Molecular Weight

180.16

Product Name Synonym

5-Acetyl-2-hydroxybenzoic Acid

Chemical Information

5-Acetylsalicylic acid

5-Acetylsalicylic acid is an aromatic ketone.

CAS Number	13110-96-8
PubChem CID	83151
IUPAC Name	5-acetyl-2-hydroxybenzoic acid
Molecular Formula	C9H8O4
Molecular Weight	180.16
XLogP	2.2
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	224

SMILES

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

InChI

InChI=1S/C9H8O4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3,(H,12,13)

InChIKey

NZRDKNBIPVLNHA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13110-96-8

CID: 83151

Formula: C9H8O4

MW: 180.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.16
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	180.04225873
Monoisotopic Mass	180.04225873
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	224
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
RM-A161900-01	Acetylsalicylic Acid
RM-A161914-01	Acetylsalicylic Acid-D4
RM-A161910-01	Acetylsalicylic Acid-D7
RM-A161913-01	Acetylsalicylic Acid-13C6
RM-A161908-01	Acetylsalicylic Acid Impurity 8
RM-A161917-01	Acetylsalicylic Acid Impurity 17
RM-A161915-01	Acetylsalicylic Acid Impurity 15
RM-A161916-01	Acetylsalicylic Acid Impurity 16
RM-A161907-01	Acetylsalicylic Acid Impurity 7
RM-A161911-01	Acetylsalicylic Acid Impurity 11 (Caffeylmalic Acid)