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62522-63-8 molecular structure
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3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride

ChemBase ID: 24750
Molecular Formular: C8H6ClNO4S
Molecular Mass: 247.65554
Monoisotopic Mass: 246.97060636
SMILES and InChIs

SMILES:
c1(=O)n(c2c(o1)cc(S(=O)(=O)Cl)cc2)C
Canonical SMILES:
Cn1c(=O)oc2c1ccc(c2)S(=O)(=O)Cl
InChI:
InChI=1S/C8H6ClNO4S/c1-10-6-3-2-5(15(9,12)13)4-7(6)14-8(10)11/h2-4H,1H3
InChIKey:
MRSCMVKREGBNOW-UHFFFAOYSA-N

Cite this record

CBID:24750 http://www.chembase.cn/molecule-24750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride
IUPAC Traditional name
3-methyl-2-oxo-1,3-benzoxazole-6-sulfonyl chloride
Synonyms
6-(Chlorosulphonyl)-2,3-dihydro-3-methyl-2-oxo-1,3-benzoxazole
2,3-Dihydro-3-methyl-2-oxo-1,3-benzoxazole-6-sulphonyl chloride
3-Methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride
3-methyl-2-oxo-2,3-dihydrobenzo[d]oxazole-6-sulfonyl chloride
CAS Number
62522-63-8
MDL Number
MFCD03033702
PubChem SID
160988057
PubChem CID
2772060

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1419957  LogD (pH = 7.4) 1.1419957 
Log P 1.1419957  Molar Refractivity 53.5743 cm3
Polarizability 21.383434 Å3 Polar Surface Area 63.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
135 - 137°C expand Show data source
137-139°C expand Show data source
Hydrophobicity(logP)
-0.888 expand Show data source
Storage Warning
Corrosive/Harmful/Moisture Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
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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