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54443-90-2 molecular structure
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3-hexyl-2-methyl-1,3-benzoxazol-3-ium iodide

ChemBase ID: 134812
Molecular Formular: C14H20INO
Molecular Mass: 345.21917
Monoisotopic Mass: 345.05896227
SMILES and InChIs

SMILES:
CCCCCC[n+]1c(oc2c1cccc2)C.[I-]
Canonical SMILES:
CCCCCC[n+]1c(C)oc2c1cccc2.[I-]
InChI:
InChI=1S/C14H20NO.HI/c1-3-4-5-8-11-15-12(2)16-14-10-7-6-9-13(14)15;/h6-7,9-10H,3-5,8,11H2,1-2H3;1H/q+1;/p-1
InChIKey:
JODPCJBSBVRLEF-UHFFFAOYSA-M

Cite this record

CBID:134812 http://www.chembase.cn/molecule-134812.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hexyl-2-methyl-1,3-benzoxazol-3-ium iodide
IUPAC Traditional name
3-hexyl-2-methyl-1,3-benzoxazol-3-ium iodide
Synonyms
1-Hexyl-2-methylbenzoxazolium iodide
CAS Number
54443-90-2
MDL Number
MFCD06798060
PubChem SID
24881559
162229088
PubChem CID
108593

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
595160 external link Add to cart Please log in.
Data Source Data ID
PubChem 108593 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7327146  LogD (pH = 7.4) -0.7327146 
Log P -0.7327146  Molar Refractivity 76.1978 cm3
Polarizability 26.869576 Å3 Polar Surface Area 17.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
90-94 °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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C14H20INO expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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