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2-Propionylbenzoic Acid

CAT: 0572-TRC-P839045-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P839045-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2360-45-4
Synonyms
2-(1-Oxopropyl)benzoic Acid; 2-(1-Oxopropyl)-1-benzoic Acid; 2-Propanoylbenzoic Acid; Propiophenone-2-carboxylic Acid
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CCC(=O)c1ccccc1C(=O)O
Molecular Formula
C10H10O3
Molecular Weight
178.18
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-Propionylbenzoic acid
CAS Number2360-45-4
PubChem CID75384
IUPAC Name2-propanoylbenzoic acid
Molecular FormulaC10H10O3
Molecular Weight178.18
XLogP1.3
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity210
SMILES
CCC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C10H10O3/c1-2-9(11)7-5-3-4-6-8(7)10(12)13/h3-6H,2H2,1H3,(H,12,13)
InChIKey
JYBOOAWVGOYQFU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Propionylbenzoic acid
CAS: 2360-45-4
CID: 75384
Formula: C10H10O3
MW: 178.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight178.18
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass178.062994177
Monoisotopic Mass178.062994177
Topological Polar Surface Area54.4 Ų
Heavy Atom Count13
Formal Charge0
Complexity210
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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