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427-49-6 molecular structure
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2-cyclopentyl-2-hydroxy-2-phenylacetic acid

ChemBase ID: 14856
Molecular Formular: C13H16O3
Molecular Mass: 220.26434
Monoisotopic Mass: 220.10994437
SMILES and InChIs

SMILES:
C(c1ccccc1)(C1CCCC1)(C(=O)O)O
Canonical SMILES:
OC(=O)C(c1ccccc1)(C1CCCC1)O
InChI:
InChI=1S/C13H16O3/c14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)
InChIKey:
WFLUEQCOAQCQLP-UHFFFAOYSA-N

Cite this record

CBID:14856 http://www.chembase.cn/molecule-14856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclopentyl-2-hydroxy-2-phenylacetic acid
IUPAC Traditional name
cyclopentyl(hydroxy)phenylacetic acid
Synonyms
Cyclopentyl-hydroxy-phenyl-acetic acid
2-cyclopentyl-2-hydroxy-2-phenylacetic acid
2-Cyclopentyl-2-hydroxy-2-phenylacetic acid
α-Cyclopentylmandelic acid
2-环戊基-2-羟基苯乙酸
α-环戊基扁桃酸
CAS Number
427-49-6
EC Number
207-047-8
MDL Number
MFCD00019296
PubChem SID
160978163
PubChem CID
98283

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9642944  H Acceptors
H Donor LogD (pH = 5.5) 1.0977173 
LogD (pH = 7.4) -0.5376831  Log P 2.641508 
Molar Refractivity 59.8125 cm3 Polarizability 23.616812 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
146-151 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C13H16O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 706396 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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