2-Methyl-1,3-benzothiazole-5-carboxylic acid
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Basic information
- CAS
24851-69-2- Standard SMILES
Cc1nc2cc(C(=O)O)ccc2s1- InChIKey
TVUFPZOJUJGDDD-UHFFFAOYSA-N- Molecular formula
- C9H7NO2S
- Average molar mass
- 193.22 g/mol
- Monoisotopic mass
- 193.01974946
Names & identifiers
- Preferred name
- 2-Methyl-1,3-benzothiazole-5-carboxylic acid
- IUPAC
- 2-methyl-1,3-benzothiazole-5-carboxylic acid
- English name
- 5-Benzothiazolecarboxylicacid,2-methyl-(8CI,9CI)
- Molecular formula
- C9H7NO2S
- Molecular weight
- 193.22
Names & synonyms
2-methyl-1,3-benzothiazole-5-carboxylic acidRefChem:474763675-210-424851-69-22-Methylbenzo[d]thiazole-5-carboxylic acid2-Methyl-benzothiazole-5-carboxylic acid5-Benzothiazolecarboxylic acid, 2-methyl-2-methylbenzothiazole-5-carboxylic acidMFCD00498510MLS000030206SMR000015267MFCD004
Show more names
2-Methyl-benzothiazole-5-carboxylic acid, >=98%5-Benzothiazolecarboxylicacid,2-methyl-(8CI,9CI)2-Methyl-Benzothiazole-5-Carboxylic Acid(WX614018)2-methyl-1,3-benzothiazole-5-carboxylic acid(SALTDATA: FREE)
cid_649953SCHEMBL1105986CHEMBL1480093BDBM87603DTXSID50349491TVUFPZOJUJGDDD-UHFFFAOYSA-NHMS2396B08AKOS000320290
Database identifiers
- CAS
24851-69-2- PubChem CID
- 649953
- DTXSID
DTXSID50349491- ChEMBL
CHEMBL1480093- EC Number
- 675-210-4
- Nikkaji
- J3.695.945B
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Melting point
- 202 °C · 202 °C
- Boiling point
- 385.2 · 385.2±15.0 °C(Predicted)
- Density
- 1.43 · 1.430±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 3.61 · 3.61±0.30(Predicted)
- Appearance
- Off-white to yellow Solid
- InChI
- InChI=1S/C9H7NO2S/c1-5-10-7-4-6(9(11)12)2-3-8(7)13-5/h2-4H,1H3,(H,11,12)
- InChIKey
- TVUFPZOJUJGDDD-UHFFFAOYSA-N
- SMILES
- S1C2=CC=C(C(O)=O)C=C2N=C1C
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- HS Code
- 2934208090 · 2934208090
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 3 reports by companies from 3 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
- hs_code
- 2934208090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Related reactions
5 records
Compound notes
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