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Methyl 2-hydroxy-2-phenylpropanoate

CAT: 0127-OR83091-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR83091-01Size:100 mg
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CAS Number
20731-95-7
MDL Number
MFCD02683214
Purity
95%
Smiles
CC(C1=CC=CC=C1)(O)C(OC)=O

Chemical Information

Methyl 2-hydroxy-2-phenylpropanoate
CAS Number20731-95-7
PubChem CID578110
IUPAC Namemethyl 2-hydroxy-2-phenylpropanoate
Molecular FormulaC10H12O3
Molecular Weight180.20
XLogP1.3
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity185
SMILES
CC(C1=CC=CC=C1)(C(=O)OC)O
InChI
InChI=1S/C10H12O3/c1-10(12,9(11)13-2)8-6-4-3-5-7-8/h3-7,12H,1-2H3
InChIKey
CDMFKOGXDUTORS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 2-hydroxy-2-phenylpropanoate
CAS: 20731-95-7
CID: 578110
Formula: C10H12O3
MW: 180.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.20
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass180.078644241
Monoisotopic Mass180.078644241
Topological Polar Surface Area46.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity185
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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