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639815-71-7 molecular structure
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5-(trichloromethyl)-4,5-dihydro-1,2-oxazole-3,5-diol

ChemBase ID: 803972
Molecular Formular: C4H4Cl3NO3
Molecular Mass: 220.43846
Monoisotopic Mass: 218.92567603
SMILES and InChIs

SMILES:
O1N=C(CC1(O)C(Cl)(Cl)Cl)O
Canonical SMILES:
ClC(C1(O)ON=C(C1)O)(Cl)Cl
InChI:
InChI=1S/C4H4Cl3NO3/c5-4(6,7)3(10)1-2(9)8-11-3/h10H,1H2,(H,8,9)
InChIKey:
KAGSQJDUBUSCMF-UHFFFAOYSA-N

Cite this record

CBID:803972 http://www.chembase.cn/molecule-803972.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(trichloromethyl)-4,5-dihydro-1,2-oxazole-3,5-diol
IUPAC Traditional name
5-(trichloromethyl)-4H-1,2-oxazole-3,5-diol
Synonyms
5-(TRICHLOROMETHYL)-4,5-DIHYDROISOXAZOLE-3,5-DIOL
CAS Number
639815-71-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20735 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O20735 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3922524  H Acceptors
H Donor LogD (pH = 5.5) -1.461404 
LogD (pH = 7.4) -1.9755021  Log P 1.5476756 
Molar Refractivity 40.4668 cm3 Polarizability 16.086432 Å3
Polar Surface Area 62.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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