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76344-95-1 molecular structure
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5-phenyl-1,2-oxazole-4-carboxylic acid

ChemBase ID: 28626
Molecular Formular: C10H7NO3
Molecular Mass: 189.16748
Monoisotopic Mass: 189.04259309
SMILES and InChIs

SMILES:
c1(c(onc1)c1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)c1cnoc1c1ccccc1
InChI:
InChI=1S/C10H7NO3/c12-10(13)8-6-11-14-9(8)7-4-2-1-3-5-7/h1-6H,(H,12,13)
InChIKey:
VUVDFZMYJYNLCH-UHFFFAOYSA-N

Cite this record

CBID:28626 http://www.chembase.cn/molecule-28626.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-phenyl-1,2-oxazole-4-carboxylic acid
IUPAC Traditional name
5-phenyl-1,2-oxazole-4-carboxylic acid
Synonyms
5-phenyl-4-isoxazolecarboxylic acid
5-Phenylisoxazole-4-carboxylic acid
5-Phenylisoxazole-4-carboxylic acid
5-phenyl-1,2-oxazole-4-carboxylic acid
5-苯基异噁唑-4-羧酸
CAS Number
76344-95-1
MDL Number
MFCD05865189
PubChem SID
160991933
24882572
PubChem CID
14787253

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1313744  H Acceptors
H Donor LogD (pH = 5.5) 0.1787398 
LogD (pH = 7.4) -1.5163714  Log P 1.5626006 
Molar Refractivity 49.7699 cm3 Polarizability 19.605394 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
149 - 151°C expand Show data source
151-155 °C(lit.) expand Show data source
Hydrophobicity(logP)
1.645 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
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-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)
C10H7NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 633682 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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