2-Propanoyloxybenzoic acid

CAT: 0127-OR949661-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR949661-01Size:250 mg

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CAS Number

6328-44-5

MDL Number

MFCD01684366

Purity

95%

Smiles

CCC(=O)Oc1ccccc1C(=O)O

Chemical Information

2-Propionyloxybenzoic acid

CAS Number	6328-44-5
PubChem CID	95938
IUPAC Name	2-propanoyloxybenzoic acid
Molecular Formula	C10H10O4
Molecular Weight	194.18
XLogP	1.7
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	14
Formal Charge	0
Complexity	224

SMILES

CCC(=O)OC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C10H10O4/c1-2-9(11)14-8-6-4-3-5-7(8)10(12)13/h3-6H,2H2,1H3,(H,12,13)

InChIKey

MDLKHAVFIDFTBO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6328-44-5

CID: 95938

Formula: C10H10O4

MW: 194.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	194.18
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	194.05790880
Monoisotopic Mass	194.05790880
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	14
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

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