2-Propionylbenzoic Acid

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CAS Number

2360-45-4

Synonyms

3-Ethyl-3-hydroxyphthalide

Purity

98%

Chemical Information

2-Propionylbenzoic acid

CAS Number	2360-45-4
PubChem CID	75384
IUPAC Name	2-propanoylbenzoic acid
Molecular Formula	C10H10O3
Molecular Weight	178.18
XLogP	1.3
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	210

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

CAS: 2360-45-4

CID: 75384

Formula: C10H10O3

MW: 178.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	178.18
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	178.062994177
Monoisotopic Mass	178.062994177
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	210
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

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Catalog	Name
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EAA21955-01	4-Propionylbenzoic acid
P26278	O-Propionylbenzoic Acid 95%
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TRC-N345640-5G	2-Naphthoic Acid (2-Naphthalenecarboxylic Acid)
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