3-Acetyl-4-hydroxybenzoic acid

CAT: 0127-OR90526-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR90526-01Size:100 mg

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CAS Number

16357-40-7

MDL Number

MFCD00532680

Purity

97%

Smiles

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

Chemical Information

3-Acetyl-4-hydroxybenzoic acid

CAS Number	16357-40-7
PubChem CID	9179245
IUPAC Name	3-acetyl-4-hydroxybenzoic acid
Molecular Formula	C9H8O4
Molecular Weight	180.16
XLogP	1.7
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=C(C=CC(=C1)C(=O)O)O

InChI

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

InChIKey

FPBXWXGOFQSROI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 16357-40-7

CID: 9179245

Formula: C9H8O4

MW: 180.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.16
XLogP3	1.7
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
OR510183-01	4-Acetyl-3-hydroxybenzoic acid
OR95138-01	4-Acetyl-2-hydroxybenzoic acid
OR93925	5-Acetyl-2-amino-4-hydroxybenzoic acid
OR22310-01	5-acetyl-2-amino-4-hydroxybenzoic acid
OR27573-01	5-Acetyl-2-hydroxybenzoic acid
OR1094847-01	4-ethoxy-3-hydroxybenzoic acid
BUP17609	4-Bromo-3-hydroxybenzoic acid
BUP18807	3-Amino-4-hydroxybenzoic acid
OR9414-01	4-Bromo-3-hydroxybenzoic acid
OR51350-01	4-Cyano-3-hydroxybenzoic acid

Catalog	Name
CEA29762-01	4-Acetyl-3-hydroxybenzoic acid
FA137928-01	3-Acetyl-4-hydroxybenzoic acid methyl ester
AR-A07224-01	3-Acetyl-2-Hydroxybenzoic Acid
B7870-500	4-Hydroxybenzoic acid
C6908-200	3-Amino-4-hydroxybenzoic acid
FB70056	3-Bromo-4-hydroxybenzoic acid
276615-01	3-Fluoro-4-hydroxybenzoic acid
HY-W003445-01	4-Bromo-3-hydroxybenzoic acid
161302	4-Chloro-3-hydroxybenzoic Acid
abx182035-01	4-Amino-3-hydroxybenzoic acid