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465514-05-0 molecular structure
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3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride

ChemBase ID: 95958
Molecular Formular: C11H7ClFNO2
Molecular Mass: 239.6301832
Monoisotopic Mass: 239.01493437
SMILES and InChIs

SMILES:
n1c(c2ccc(cc2)F)c(c(o1)C)C(=O)Cl
Canonical SMILES:
Fc1ccc(cc1)c1noc(c1C(=O)Cl)C
InChI:
InChI=1S/C11H7ClFNO2/c1-6-9(11(12)15)10(14-16-6)7-2-4-8(13)5-3-7/h2-5H,1H3
InChIKey:
QRMOQEHQPOIZGC-UHFFFAOYSA-N

Cite this record

CBID:95958 http://www.chembase.cn/molecule-95958.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
IUPAC Traditional name
3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
Synonyms
4-(Chlorocarbonyl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole
1-[4-(Chlorocarbonyl)-5-methyl-1,2-oxazol-3-yl]-4-fluorobenzene
3-(4-Fluorophenyl)-5-methylisoxazole-4-carbonyl chloride
CAS Number
465514-05-0
MDL Number
MFCD03407358
PubChem SID
162082607
PubChem CID
2780711

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2780711 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9040418  LogD (pH = 7.4) 2.9040427 
Log P 2.9040427  Molar Refractivity 58.745 cm3
Polarizability 22.502026 Å3 Polar Surface Area 43.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
51-52°C expand Show data source
Storage Warning
Corrosive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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