benzoxazolium, 2-methyl-3-(3-sulfopropyl)-, inner salt
Basic information
- CAS
54443-97-9- Standard SMILES
Cc1oc2ccccc2[n+]1CCCS(=O)(=O)[O-]- InChIKey
VGMUYGXTYXTNNL-UHFFFAOYSA-N- Molecular formula
- C11H13NO4S
- Average molar mass
- 255.29 g/mol
- Monoisotopic mass
- 255.05652907
Names & identifiers
- Preferred name
- benzoxazolium, 2-methyl-3-(3-sulfopropyl)-, inner salt
- IUPAC
- 3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate
- English name
- 3-(2-Methyl-1,3-benzoxazol-3-ium-3-yl)-1-propanesulfonate
- Molecular formula
- C11H13NO4S
- Molecular weight
- 255.29
Names & synonyms
54443-97-9Benzoxazolium, 2-methyl-3-(3-sulfopropyl)-, inner saltDTXSID9068956Benzoxazolium, 2-methyl-3-(3-sulfopropyl)-, hydroxide, inner saltAnhydro-2-methyl-3-(3-sulfopropyl)benzoxazolium hydroxideRefChem:118714DTXCID0041721benzoxazolium, 2-methyl-3-(3-sulfopropyl)-611-144-43-(2-METHYL-1,3-BENZOXAZOL-3-IUM-3-YL)-1-PROPANESULFONATE3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate3-(2-Methylbenzo[d]oxazol-3-ium-3-yl)propane-1-sulfonate
Show more names
2-m-BOX(C3S)lipo Cy2(N-C3S) int2-Methyl-3-(3-sulfonatopropyl)benzoxazolium
2-methyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-iumBAS 00107561VGMUYGXTYXTNNL-UHFFFAOYSA-NAKOS000546825NS00125955ST503206053-(2-methylbenzoxazol-3-yl)propanesulfonic acid
Database identifiers
- CAS
54443-97-9- PubChem CID
- 108595
- DTXSID
DTXSID9068956- EC Number
- 611-144-4
- Nikkaji
- J399.407D
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 82.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 338
Physicochemical properties
- EPA Substance Registry System
- 2 · Benzoxazolium, 2-methyl-3-(3-sulfopropyl)-, inner salt (54443-97-9)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- 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
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoxazolium, 2-methyl-3-(3-sulfopropyl)-, inner salt: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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