(2S) -2-Hydroxy-2-phenylpropanoic acid

CAT: 0926-NAA11371-01Size: 0.5 gDry Ice: NoHazardous: No

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CAT#:0926-NAA11371-01Size:0.5 g

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CAS Number

13113-71-8

MDL Number

MFCD00067700

Smiles

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

Molecular Formula

C9H10O3

Molecular Weight

166.17 g/mol

Controlled

Chemical Information

(S)-Atrolactic acid

(S)-atrolactic acid is an atrolactic acid.

CAS Number	13113-71-8
PubChem CID	445144
IUPAC Name	(2S)-2-hydroxy-2-phenylpropanoic acid
Molecular Formula	C9H10O3
Molecular Weight	166.17
XLogP	1
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	173

SMILES

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

InChI

InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1

InChIKey

NWCHELUCVWSRRS-VIFPVBQESA-N

Chemical Structure

2D Structure

CAS: 13113-71-8

CID: 445144

Formula: C9H10O3

MW: 166.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	166.17
XLogP3	1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	166.062994177
Monoisotopic Mass	166.062994177
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	173
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

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