Methyl (S) - (+) -mandelate

CAT: 0024-sc-250330Size: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-250330Size:5 g

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CAS Number

21210-43-5

Chemical Information

methyl (2S)-2-hydroxy-2-phenylacetate

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CAS Number	21210-43-5
PubChem CID	643570
IUPAC Name	methyl (2S)-2-hydroxy-2-phenylacetate
Molecular Formula	C9H10O3
Molecular Weight	166.17
XLogP	1.2
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	12
Formal Charge	0
Complexity	150

SMILES

COC(=O)[C@H](C1=CC=CC=C1)O

InChI

InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3/t8-/m0/s1

InChIKey

ITATYELQCJRCCK-QMMMGPOBSA-N

Chemical Structure

2D Structure

CAS: 21210-43-5

CID: 643570

Formula: C9H10O3

MW: 166.17

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	166.17
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	166.062994177
Monoisotopic Mass	166.062994177
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	150
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes