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3919-74-2 molecular structure
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3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid

ChemBase ID: 93035
Molecular Formular: C11H7ClFNO3
Molecular Mass: 255.6295832
Monoisotopic Mass: 255.00984899
SMILES and InChIs

SMILES:
n1c(c2c(cccc2Cl)F)c(c(o1)C)C(=O)O
Canonical SMILES:
Fc1cccc(c1c1noc(c1C(=O)O)C)Cl
InChI:
InChI=1S/C11H7ClFNO3/c1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H,15,16)
InChIKey:
REIPZLFZMOQHJT-UHFFFAOYSA-N

Cite this record

CBID:93035 http://www.chembase.cn/molecule-93035.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
IUPAC Traditional name
3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
Synonyms
3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid 97%
3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid
3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid
3-(2-氯-6-氟苯基)-5-甲基异噁唑-4-甲酸
CAS Number
3919-74-2
EC Number
223-486-8
MDL Number
MFCD00055659
Beilstein Number
806523
PubChem SID
162079733
PubChem CID
77520

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9176586  H Acceptors
H Donor LogD (pH = 5.5) 1.3860716 
LogD (pH = 7.4) -0.22962452  Log P 2.9747577 
Molar Refractivity 59.6913 cm3 Polarizability 23.045073 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
201 - 203°C expand Show data source
201-203°C expand Show data source
202-204°C expand Show data source
Hydrophobicity(logP)
2.145 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
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 Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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