Basic information
- CAS
3121-52-6- Standard SMILES
Cc1sc2ccccc2[n+]1CC(=O)O.[Br-]- InChIKey
NOFDPRUYWCIJRV-UHFFFAOYSA-N- Molecular formula
- C10H10BrNO2S
- Average molar mass
- 288.16 g/mol
- Monoisotopic mass
- 286.96156
Names & identifiers
- Preferred name
- Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1)
- IUPAC
- 2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid bromide
- English name
- 3-(carboxymethyl)-2-methylbenzothiazoleium bromide
- Molecular formula
- C10H10BrNO2S
- Molecular weight
- 288.1609
Names & synonyms
3121-52-6Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromideEINECS 221-497-2Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1)DTXSID20883953RefChem:566342DTXCID7010234302-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid;bromide3-(Carboxymethyl)-2-methylbenzothiazoleium bromideHMS2761J05MLS000777440SCHEMBL7736639
Show more names
3-(carboxymethyl)-2-methylbenzothiazolium bromide
SCHEMBL7736642CHEMBL1568745AKOS022226231SMR0004138343-Carboxymethyl-2-methyl-benzothiazol-3-iumNS000460453-(carboxymethyl)-2-methylbenzo[d]thiazol-3-ium bromide3-(CARBOXYMETHYL)-2-METHYL-1,3-BENZOTHIAZOL-3-IUM BROMIDE
Database identifiers
- CAS
3121-52-6- PubChem CID
- 76567
- DTXSID
DTXSID20883953- ChEMBL
CHEMBL1568745- EC Number
- 221-497-2
Properties
Computed structural properties
- Topological polar surface area
- 69.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 234
Physicochemical properties
- Melting point
- 224 · 224-225 °C
- EPA Substance Registry System
- 3 · Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (3121-52-6)
- 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 InformationBenzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1): INACTIVE
Suppliers2 total
吉林中科研伸科技有限公司18143011203 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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