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Benzoin For Synthesis

CAT: 1442-102360 100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1442-102360 100Size:100 mg
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CAS Number
119-53-9
Molecular Formula
C14H13NO2
Molecular Weight
212.25
HSN Code
29143990

Chemical Information

Benzoin

Benzoin is a ketone that consists of acetophenone bearing hydroxy and phenyl substituents at the alpha-position. The parent of the class of benzoins. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor. It is a secondary alpha-hydroxy ketone and a member of benzoins.

CAS Number119-53-9
PubChem CID8400
IUPAC Name2-hydroxy-1,2-diphenylethanone
Molecular FormulaC14H12O2
Molecular Weight212.24
XLogP2.1
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity225
SMILES
C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
InChIKey
ISAOCJYIOMOJEB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzoin
CAS: 119-53-9
CID: 8400
Formula: C14H12O2
MW: 212.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight212.24
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass212.083729621
Monoisotopic Mass212.083729621
Topological Polar Surface Area37.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity225
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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