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23485-68-9 molecular structure
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3-(5-phenyl-1,3-oxazol-2-yl)propanoic acid

ChemBase ID: 31630
Molecular Formular: C12H11NO3
Molecular Mass: 217.22064
Monoisotopic Mass: 217.07389322
SMILES and InChIs

SMILES:
n1cc(oc1CCC(=O)O)c1ccccc1
Canonical SMILES:
OC(=O)CCc1ncc(o1)c1ccccc1
InChI:
InChI=1S/C12H11NO3/c14-12(15)7-6-11-13-8-10(16-11)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)
InChIKey:
GFVIYHMHRMUSLA-UHFFFAOYSA-N

Cite this record

CBID:31630 http://www.chembase.cn/molecule-31630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5-phenyl-1,3-oxazol-2-yl)propanoic acid
IUPAC Traditional name
3-(5-phenyl-1,3-oxazol-2-yl)propanoic acid
Synonyms
3-(5-Phenyl-oxazol-2-yl)-propionic acid
3-(5-Phenyl-1,3-oxazol-2-yl)propanoic acid 97%
3-(5-phenyl-1,3-oxazol-2-yl)propanoic acid
3-(5-phenyloxazol-2-yl)propanoic acid
5-Phenyloxazole-2-propionic acid
5-苯基噁唑-2-丙酸
CAS Number
23485-68-9
MDL Number
MFCD00713291
PubChem SID
160994937
24884365
PubChem CID
3460796

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.543096  H Acceptors
H Donor LogD (pH = 5.5) 0.42898595 
LogD (pH = 7.4) -1.3435783  Log P 1.4302912 
Molar Refractivity 57.1151 cm3 Polarizability 23.292822 Å3
Polar Surface Area 63.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
148 - 150°C expand Show data source
149-153 °C expand Show data source
149-153°C expand Show data source
Hydrophobicity(logP)
1.45 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
22-41 expand Show data source
Safety Statements
26-36/39 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
H302-H318 expand Show data source
GHS Precautionary statements
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)
C12H11NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 658545 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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