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4-Acetoxybenzoic acid

CAT: 0024-sc-232363Size: 50 gDry Ice: NoHazardous: No
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CAT#:0024-sc-232363Size:50 g
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CAS Number
2345-34-8

Chemical Information

Benzoic acid, 4-(acetyloxy)-

4-acetoxy benzoic acid is a member of the class of benzoic acids that is benzoic acid substituted by an acetoxy group at position 4. It is a member of phenyl acetates and a member of benzoic acids.

CAS Number2345-34-8
PubChem CID16865
IUPAC Name4-acetyloxybenzoic acid
Molecular FormulaC9H8O4
Molecular Weight180.16
XLogP0.9
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity204
SMILES
CC(=O)OC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey
GDBUZIKSJGRBJP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzoic acid, 4-(acetyloxy)-
CAS: 2345-34-8
CID: 16865
Formula: C9H8O4
MW: 180.16
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.16
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass180.04225873
Monoisotopic Mass180.04225873
Topological Polar Surface Area63.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity204
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
BUP16980-014-Acetoxybenzoic acid
FM71036-013-Methoxy-4-acetoxybenzoic acid
1604143-Acetoxybenzoic Acid
TRC-A168095-100MG2-Acetamido-3-acetoxybenzoic Acid Methyl Ester
MBS6052256-01Acetylsalicylic Acid (2-Acetoxybenzoic Acid, 2-(Acetyloxy)benzoic Acid, Acetylsalicylic Acid, Acylpyrin, Angettes, Aspro, Aspirin)
MBS6072773-01Acetylsalicylic Acid-d4 (2-Acetoxybenzoic-3,4,5,6-d4 Acid, Acetylsalicylic Acid-d4, Acylpyrin-d4, Angettes-d4, Aspro-d4)
M2952-644-Mercaptophenylbutyric Acid (4- (4-Mercaptophenyl) butyric Acid)
MBS6028591-014-Mercaptophenylbutyric Acid (4-(4-Mercaptophenyl)butyric Acid)
PC3392-014,4,4-Trifluorocrotonic acid
OR73423-014,4',4''-Nitrilotribenzoic acid

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