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87967-95-1 molecular structure
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5-methyl-3-phenyl-1,2-oxazole-4-carbaldehyde

ChemBase ID: 80466
Molecular Formular: C11H9NO2
Molecular Mass: 187.19466
Monoisotopic Mass: 187.06332853
SMILES and InChIs

SMILES:
n1c(c2ccccc2)c(c(o1)C)C=O
Canonical SMILES:
O=Cc1c(C)onc1c1ccccc1
InChI:
InChI=1S/C11H9NO2/c1-8-10(7-13)11(12-14-8)9-5-3-2-4-6-9/h2-7H,1H3
InChIKey:
SMSBKEHQYUYAHK-UHFFFAOYSA-N

Cite this record

CBID:80466 http://www.chembase.cn/molecule-80466.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-3-phenyl-1,2-oxazole-4-carbaldehyde
IUPAC Traditional name
5-methyl-3-phenyl-1,2-oxazole-4-carbaldehyde
Synonyms
5-Methyl-3-phenylisoxazole-4-carboxaldehyde
5-methyl-3-phenyl-4-isoxazolecarbaldehyde
5-Methyl-3-phenylisoxazole-4-carboxaldehyde
5-甲基-3-苯基-4-异噁唑甲醛
5-甲基-3-苯基异恶唑-4-甲醛
CAS Number
87967-95-1
MDL Number
MFCD02677714
PubChem SID
162067586
PubChem CID
2776144

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2829292  LogD (pH = 7.4) 2.2829306 
Log P 2.2829306  Molar Refractivity 53.9979 cm3
Polarizability 20.930645 Å3 Polar Surface Area 43.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
41-43°C expand Show data source
51-53°C expand Show data source
51-54 °C expand Show data source
Boiling Point
110-112°C expand Show data source
Flash Point
>110 °C expand Show data source
>110°C expand Show data source
>230 °F expand Show data source
Storage Warning
Irritant/Light Sensitive/Moisture Sensitive/Store under inert gas/Keep Cold expand Show data source
Moisture & Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H9NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 699683 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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