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127426-59-9 molecular structure
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3-(4-chlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde

ChemBase ID: 142451
Molecular Formular: C11H8ClNO2
Molecular Mass: 221.63972
Monoisotopic Mass: 221.02435618
SMILES and InChIs

SMILES:
Cc1c(c(no1)c1ccc(cc1)Cl)C=O
Canonical SMILES:
O=Cc1c(C)onc1c1ccc(cc1)Cl
InChI:
InChI=1S/C11H8ClNO2/c1-7-10(6-14)11(13-15-7)8-2-4-9(12)5-3-8/h2-6H,1H3
InChIKey:
GOUFUYDURDQXKJ-UHFFFAOYSA-N

Cite this record

CBID:142451 http://www.chembase.cn/molecule-142451.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-chlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde
IUPAC Traditional name
3-(4-chlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde
Synonyms
3-(4-Chlorophenyl)-5-methylisoxazole-4-carboxaldehyde
3-(4-氯苯基)-5-甲基异噁唑-4-甲醛
CAS Number
127426-59-9
MDL Number
MFCD12196084
PubChem SID
162236680
PubChem CID
15121512

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
703281 external link Add to cart Please log in.
Data Source Data ID
PubChem 15121512 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8869739  LogD (pH = 7.4) 2.8869753 
Log P 2.8869753  Molar Refractivity 58.8027 cm3
Polarizability 22.796402 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
98-102 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H8ClNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 703281 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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