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22876-20-6 molecular structure
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6-chloro-2,3-dihydro-1,3-benzoxazole-2-thione

ChemBase ID: 89475
Molecular Formular: C7H4ClNOS
Molecular Mass: 185.63076
Monoisotopic Mass: 184.97021243
SMILES and InChIs

SMILES:
o1c2c(ccc(c2)Cl)[nH]c1=S
Canonical SMILES:
Clc1ccc2c(c1)oc(=S)[nH]2
InChI:
InChI=1S/C7H4ClNOS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H,9,11)
InChIKey:
HAASPZUBSZGCKU-UHFFFAOYSA-N

Cite this record

CBID:89475 http://www.chembase.cn/molecule-89475.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2,3-dihydro-1,3-benzoxazole-2-thione
IUPAC Traditional name
6-chloro-3H-1,3-benzoxazole-2-thione
Synonyms
6-Chloro-2-benzoxazolethiol
6-Chloro-3H-benzoxazole-2-thione
6-chlorobenzoxazole-2(3h)-thione
CAS Number
22876-20-6
MDL Number
MFCD01456482
PubChem SID
162076355
PubChem CID
2119214

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2119214 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.779151  H Acceptors
H Donor LogD (pH = 5.5) 2.8255386 
LogD (pH = 7.4) 2.8253686  Log P 2.8255408 
Molar Refractivity 49.0599 cm3 Polarizability 18.567106 Å3
Polar Surface Area 21.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
229-232°C expand Show data source
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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