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  • Alpha-cyclohexylmandelic acid
Name:Alpha-cyclohexylmandelic acid
CAS No:4335-77-7
CAS No:50896-04-3

PRODUCT DESCRIPTION

【Name】
alpha-cyclohexylmandelic acid
【CAS Registry number】
4335-77-7;50896-04-3
【Synonyms】
2-Cyclohexylmandelic acid
2-Cyclohexyl-2-phenylglycolic acid
2-cyclo hexyl-2-hydroxy-2-phenylacetic acid
Cyclohexyl Mandelic Acid
α-Cyclohexylmandelic acid
Cyclohexylphenylglycolicacid
cyclohexyl(hydroxy)phenylacetic acid
(2S)-cyclohexyl(hydroxy)phenylethanoate
(2R)-cyclohexyl(hydroxy)phenylethanoate
【EINECS(EC#)】
224-380-4
【Molecular Formula】
C14H17O3 (Products with the same molecular formula)
【Molecular Weight】
233.2835
【Inchi】
InChI=1/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)/p-1/t14-/m0/s1
【Canonical SMILES】
C1CCC(CC1)C(C2=CC=CC=C2)(C(=O)O)O
【MOL File】
4335-77-7;50896-04-3.mol

Chemical and Physical Properties

【Melting Point】
162-167
【Boiling Point】
408.6°C at 760 mmHg
【Flash Point】
215.1°C
【Storage temp】
-20°C Freezer
【Computed Properties】
Molecular Weight:234.29092 [g/mol]
Molecular Formula:C14H18O3
XLogP3-AA:3
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:3
Exact Mass:234.125594
MonoIsotopic Mass:234.125594
Topological Polar Surface Area:57.5
Heavy Atom Count:17
Formal Charge:0
Complexity:265
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
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Ring Count:2
Effective Rotor Count:4.2
Conformer Sampling RMSD:0.6
CID Conformer Count:14

Safety and Handling

【HazardClass】
IRRITANT

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