Cyclohexylphenylglycolic acid, (+)-

HCID 777375CAS 20585-34-6

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)[C@@](O)(c1ccccc1)C1CCCCC1
InChIKey: YTRNSQPXEDGWMR-CQSZACIVSA-N
Molecular formula: C14H18O3
Average molar mass: 234.29 g/mol
Monoisotopic mass: 234.12559443

Names & identifiers

Preferred name: Cyclohexylphenylglycolic acid, (+)-
IUPAC: (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetic acid
English name: (S)-Cyclohexyl-hydroxy-phenyl-acetic acid
Molecular formula: C14H18O3
Molecular weight: 234.29

Names & synonyms

20585-34-6(s)-2-cyclohexyl-2-phenylglycolic acidCyclohexylphenylglycolic acid, (+)-alpha-Cyclohexyl-L-mandelic acid950K161U77Cyclohexaneglycolic acid, alpha-phenyl-, (S)-(+)-Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, (alphaS)-RefChem:196587(S)-Cyclohexyl-hydroxy-phenyl-acetic acid(S)-2-Cyclohexyl-2-hydroxy-2-phenylacetic acid(s)-2-cyclohexyl-2-hydroxy-phenylacetic acidMFCD08061195

Show more names

(S)-Cyclohexyl mandelic acid(S)-2,-Cyclohexylmandelic acid(2S)-CYCLOHEXYL(HYDROXY)PHENYLACETIC ACID(S)-(+)-α-Phenyl-cyclohexaneglycolic Acid(S-2-Cyclohexyl-2-Hydroxy-2-Phenylacetic Acid(αS)-α-Cyclohexyl-α-hydroxy-benzeneacetic AcidBenzeneacetic acid, α-cyclohexyl-α-hydroxy-, (αS)-

(2S)-2-cyclohexyl-2-hydroxy-2-phenylacetic acid(S)-2-Cyclohexyl-2-hydroxy-2-phenylaceticacid(S)-CHPGAUNII-950K161U77SCHEMBL198312(+)-cyclohexylphenylglycolic acidYTRNSQPXEDGWMR-CQSZACIVSA-NDTXSID101351150

Database identifiers

CAS: 20585-34-6
PubChem CID: 777375
DTXSID: DTXSID101351150
UNII: 950K161U77
EC Number: 675-871-9
Nikkaji: J1.044.762C

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 265

Physicochemical properties

Melting point: 143 · 143-145°C
Boiling point: 408.6 · 408.6±25.0 °C(Predicted)
Density: 1.206 · 1.206±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Chloroform, Ethanol, Methanol
form: Solid
pka: 3.49 · 3.49±0.25(Predicted)
color: White to Off-White
FDA UNII: 950 K161U77 · 950K161U77
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.