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66142-15-2 molecular structure
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2-methyl-5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium

ChemBase ID: 151315
Molecular Formular: C17H17NO4S
Molecular Mass: 331.38618
Monoisotopic Mass: 331.08782903
SMILES and InChIs

SMILES:
Cc1[n+](c2cc(ccc2o1)c1ccccc1)CCCS(=O)(=O)[O-]
Canonical SMILES:
Cc1oc2c([n+]1CCCS(=O)(=O)[O-])cc(cc2)c1ccccc1
InChI:
InChI=1S/C17H17NO4S/c1-13-18(10-5-11-23(19,20)21)16-12-15(8-9-17(16)22-13)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3
InChIKey:
DKMBQSTXNOURJD-UHFFFAOYSA-N

Cite this record

CBID:151315 http://www.chembase.cn/molecule-151315.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium
IUPAC Traditional name
2-methyl-5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium
Synonyms
2-Methyl-5-phenyl-3-(3-sulfopropyl)benzoxazolium hydroxide inner salt
2-甲基-5-苯基-3-(3-磺丙基)苯并噁唑鎓氢氧化物 内盐
CAS Number
66142-15-2
EC Number
266-175-2
MDL Number
MFCD00142941
PubChem SID
162245471
24864066
PubChem CID
105286

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
386081 external link Add to cart Please log in.
Data Source Data ID
PubChem 105286 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.1267895  H Acceptors
H Donor LogD (pH = 5.5) -3.3946724 
LogD (pH = 7.4) -3.3946738  Log P -2.218275 
Molar Refractivity 96.6884 cm3 Polarizability 36.81786 Å3
Polar Surface Area 74.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
286-288 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Empirical Formula (Hill Notation)
C17H17NO4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 386081 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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