Benzoxazolium, 3-hexyl-2-methyl-, iodide (1:1)
Basic information
- CAS
54443-90-2- Standard SMILES
CCCCCC[n+]1c(C)oc2ccccc21.[I-]- InChIKey
JODPCJBSBVRLEF-UHFFFAOYSA-M- Molecular formula
- C14H20INO
- Average molar mass
- 345.22 g/mol
- Monoisotopic mass
- 345.05896
Names & identifiers
- Preferred name
- Benzoxazolium, 3-hexyl-2-methyl-, iodide (1:1)
- IUPAC
- 3-hexyl-2-methyl-1,3-benzoxazol-3-ium iodide
- English name
- 1-Hexyl-2-methylbenzoxazolium iodide
- Molecular formula
- C14H20INO
- Molecular weight
- 345.22
Names & synonyms
54443-90-2Benzoxazolium, 3-hexyl-2-methyl-, iodideBenzoxazolium, 3-hexyl-2-methyl-, iodide (1:1)DTXSID80886102RefChem:118746DTXCID9010254441-Hexyl-2-methylbenzoxazolium iodide3-hexyl-2-methyl-1,3-benzoxazol-3-ium iodide3-hexyl-2-methyl-1,3-benzoxazol-3-ium;iodideJODPCJBSBVRLEF-UHFFFAOYSA-M3-hexyl-2-methyl benzoxazolium iodide
Database identifiers
- CAS
54443-90-2- PubChem CID
- 108593
- DTXSID
DTXSID80886102- EC Number
- 693-643-7
Properties
Computed structural properties
- Topological polar surface area
- 17 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 207
Physicochemical properties
- Melting point
- 90 · 90-94 °C(lit.)
- EPA Substance Registry System
- 3 · Benzoxazolium, 3-hexyl-2-methyl-, iodide (54443-90-2)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoxazolium, 3-hexyl-2-methyl-, iodide (1:1): ACTIVE
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Related reactions
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Compound notes
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