5-Chloro-2-(2-ethoxybut-1-enyl)-3-(3-sulphonatopropyl)benzoxazolium
Basic information
- CAS
63148-89-0- Standard SMILES
CCOC(=Cc1oc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-])CC- InChIKey
VWMFWTUKPDOUCL-UHFFFAOYSA-N- Molecular formula
- C16H20ClNO5S
- Average molar mass
- 373.9 g/mol
- Monoisotopic mass
- 373.0750716
Names & identifiers
- Preferred name
- 5-Chloro-2-(2-ethoxybut-1-enyl)-3-(3-sulphonatopropyl)benzoxazolium
- IUPAC
- 3-[5-chloro-2-(2-ethoxybut-1-enyl)-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
- English name
- 5-chloro-2-(2-ethoxybut-1-enyl)-3-(3-sulphonatopropyl)benzoxazolium
- Molecular formula
- C16H20ClNO5S
- Molecular weight
- 373.85
Names & synonyms
5-Chloro-2-(2-ethoxybut-1-enyl)-3-(3-sulphonatopropyl)benzoxazoliumJ97JL651P4Benzoxazolium, 5-chloro-2-(2-ethoxy-1-butenyl)-3-(3-sulfopropyl)-, inner saltEINECS 263-941-8UNII-J97JL651P4DTXSID8069723Benzoxazolium, 5-chloro-2-(2-ethoxy-1-buten-1-yl)-3-(3-sulfopropyl)-, inner saltBenzoxazolium, 5-chloro-2-(2-ethoxy-1-butenyl)-3-(3-sulfopropyl)-, hydroxide, inner saltRefChem:102293DTXCID6043705263-941-863148-89-0
Show more names
5-Chloro-2-(2-ethoxybut-1-enyl)-3-(3-sulfonatopropyl)benzoxazolium3-[[5-Chloro-2-(2-ethoxy-1-butenyl)benzoxazol-3-ium]-3-yl]propane-1-sulfonate
3-(5-Chloro-2-(2-ethoxybut-1-en-1-yl)benzo[d]oxazol-3-ium-3-yl)propane-1-sulfonateSCHEMBL2931708VWMFWTUKPDOUCL-UHFFFAOYSA-NDB-219432NS000558193-[5-Chloro-2-(2-ethoxybut-1-en-1-yl)-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
Database identifiers
- CAS
63148-89-0- PubChem CID
- 112598
- DTXSID
DTXSID8069723- UNII
- J97JL651P4
- EC Number
- 263-941-8
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 91.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 520
Physicochemical properties
- pka
- 1.368 · 1.368±0.50(predicted)
- FDA UNII
- 97 JL651P4 · J97JL651P4
- EPA Substance Registry System
- 5 · Benzoxazolium, 5-chloro-2-(2-ethoxy-1-butenyl)-3-(3-sulfopropyl)-, inner salt (63148-89-0)
- 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.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoxazolium, 5-chloro-2-(2-ethoxy-1-buten-1-yl)-3-(3-sulfopropyl)-, inner salt: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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