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14468-53-2 molecular structure
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2-(trichloromethyl)-1,3-benzoxazole

ChemBase ID: 813245
Molecular Formular: C8H4Cl3NO
Molecular Mass: 236.48246
Monoisotopic Mass: 234.93584679
SMILES and InChIs

SMILES:
c12oc(nc1cccc2)C(Cl)(Cl)Cl
Canonical SMILES:
ClC(c1nc2c(o1)cccc2)(Cl)Cl
InChI:
InChI=1S/C8H4Cl3NO/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H
InChIKey:
BGPQOKSYBZUWLX-UHFFFAOYSA-N

Cite this record

CBID:813245 http://www.chembase.cn/molecule-813245.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(trichloromethyl)-1,3-benzoxazole
IUPAC Traditional name
2-(trichloromethyl)-1,3-benzoxazole
Synonyms
2-TRICHLOROMETHYL-BENZOOXAZOLE
CAS Number
14468-53-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34388 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34388 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1953185  LogD (pH = 7.4) 3.1953185 
Log P 3.1953185  Molar Refractivity 52.6784 cm3
Polarizability 21.255709 Å3 Polar Surface Area 26.03 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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