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273223-12-4 molecular structure
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3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbaldehyde

ChemBase ID: 141711
Molecular Formular: C12H11NO3
Molecular Mass: 217.22064
Monoisotopic Mass: 217.07389322
SMILES and InChIs

SMILES:
Cc1c(c(no1)c1ccc(cc1)OC)C=O
Canonical SMILES:
COc1ccc(cc1)c1noc(c1C=O)C
InChI:
InChI=1S/C12H11NO3/c1-8-11(7-14)12(13-16-8)9-3-5-10(15-2)6-4-9/h3-7H,1-2H3
InChIKey:
ARUDIIZCBYPNNS-UHFFFAOYSA-N

Cite this record

CBID:141711 http://www.chembase.cn/molecule-141711.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbaldehyde
IUPAC Traditional name
3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbaldehyde
Synonyms
3-(4-Methoxyphenyl)-5-methylisoxazole-4-carboxaldehyde
3-(4-甲氧苯基)-5-甲基异噁唑-4-甲醛
CAS Number
273223-12-4
MDL Number
MFCD12196085
PubChem SID
162235945
PubChem CID
11053098

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
703273 external link Add to cart Please log in.
Data Source Data ID
PubChem 11053098 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1252575  LogD (pH = 7.4) 2.1252594 
Log P 2.1252594  Molar Refractivity 60.4611 cm3
Polarizability 23.440582 Å3 Polar Surface Area 52.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
63-68 °C expand Show data source
European Hazard Symbols
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
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C12H11NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 703273 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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