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439607-87-1 molecular structure
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5-bromo-1,2-benzoxazole-3-thiol

ChemBase ID: 296875
Molecular Formular: C7H4BrNOS
Molecular Mass: 230.08176
Monoisotopic Mass: 228.91969675
SMILES and InChIs

SMILES:
c1cc2c(cc1Br)c(no2)S
Canonical SMILES:
Brc1ccc2c(c1)c(S)no2
InChI:
InChI=1S/C7H4BrNOS/c8-4-1-2-6-5(3-4)7(11)9-10-6/h1-3H,(H,9,11)
InChIKey:
TXQNICWXDQMRAH-UHFFFAOYSA-N

Cite this record

CBID:296875 http://www.chembase.cn/molecule-296875.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-1,2-benzoxazole-3-thiol
IUPAC Traditional name
5-bromo-1,2-benzoxazole-3-thiol
Synonyms
5-Bromo-2-mercaptobenzoxazole
5-Bromobenzoxazole-2-thiol
5-溴苯并恶唑-2-硫醇
CAS Number
439607-87-1
MDL Number
MFCD08447020
PubChem SID
180682406
PubChem CID
73995133

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995133 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.801554  H Acceptors
H Donor LogD (pH = 5.5) 2.7927341 
LogD (pH = 7.4) 2.1771984  Log P 2.8130865 
Molar Refractivity 49.7738 cm3 Polarizability 19.680855 Å3
Polar Surface Area 26.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
280-283°C expand Show data source
Storage Warning
Moisture & Light Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-41 expand Show data source
Safety Statements
26-36/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Hazard statements
H301-H318 expand Show data source
GHS Precautionary statements
P280-P301+P310-P305+P351+P338-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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