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62266-82-4 molecular structure
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6-bromo-2,3-dihydro-1,3-benzothiazol-2-one

ChemBase ID: 57714
Molecular Formular: C7H4BrNOS
Molecular Mass: 230.08176
Monoisotopic Mass: 228.91969675
SMILES and InChIs

SMILES:
c1(=O)sc2c([nH]1)ccc(c2)Br
Canonical SMILES:
Brc1ccc2c(c1)sc(=O)[nH]2
InChI:
InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
InChIKey:
HECJMTPEVWQFCY-UHFFFAOYSA-N

Cite this record

CBID:57714 http://www.chembase.cn/molecule-57714.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-2,3-dihydro-1,3-benzothiazol-2-one
IUPAC Traditional name
6-bromo-3H-1,3-benzothiazol-2-one
Synonyms
6-Bromo-2-benzothiazolinone
6-Bromo-1,3-benzothiazol-2(3H)-one
6-Bromobenzo[d]thiazol-2(3H)-one
6-溴-2-苯并噻唑啉酮
CAS Number
62266-82-4
MDL Number
MFCD00239363
PubChem SID
162062477
24867712
PubChem CID
188444

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.24223  H Acceptors
H Donor LogD (pH = 5.5) 2.7582664 
LogD (pH = 7.4) 2.7582078  Log P 2.7582672 
Molar Refractivity 50.3303 cm3 Polarizability 18.597738 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
229-233 °C(lit.) expand Show data source
229-233°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H4BrNOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 441910 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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