Isopropyl 2-hydroxy-2-phenylacetate

CAT: 0127-OR1068067-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1068067-01Size:100 mg

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CAS Number

4118-51-8

MDL Number

MFCD01715837

Purity

98%

Smiles

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

Chemical Information

1-Methylethyl alpha-hydroxybenzeneacetate

See also: Isopropyl 2-hydroxy-2-phenylacetate (annotation moved to).

CAS Number	4118-51-8
PubChem CID	20071
IUPAC Name	propan-2-yl 2-hydroxy-2-phenylacetate
Molecular Formula	C11H14O3
Molecular Weight	194.23
XLogP	2
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	14
Formal Charge	0
Complexity	183

SMILES

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

InChI

InChI=1S/C11H14O3/c1-8(2)14-11(13)10(12)9-6-4-3-5-7-9/h3-8,10,12H,1-2H3

InChIKey

SCJJMBMUZTUIJU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4118-51-8

CID: 20071

Formula: C11H14O3

MW: 194.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	194.23
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	194.094294304
Monoisotopic Mass	194.094294304
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	183
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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Catalog	Name
II156828-01	Isopropyl 2-hydroxy-2-phenylacetate
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