2,1,3-Benzothiadiazole-5-carboxylic acid
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Basic information
- CAS
16405-98-4- Standard SMILES
O=C(O)c1ccc2nsnc2c1- InChIKey
YHMXJZVGBCACMT-UHFFFAOYSA-N- Molecular formula
- C7H4N2O2S
- Average molar mass
- 180.19 g/mol
- Monoisotopic mass
- 179.99934837
Names & identifiers
- Preferred name
- 2,1,3-Benzothiadiazole-5-carboxylic acid
- IUPAC
- 2,1,3-benzothiadiazole-5-carboxylic acid
- English name
- 2,1,3-Benzothiadiazole-5-carboxylic acid
- Molecular formula
- C7H4N2O2S
- Molecular weight
- 180.19
Names & synonyms
2,1,3-Benzothiadiazole-5-carboxylic acid16405-98-4DTXSID80345128RefChem:80491DTXCID80296202672-956-2YHMXJZVGBCACMT-UHFFFAOYSA-NBenzo[c][1,2,5]thiadiazole-5-carboxylic acidMFCD01647555F0920-1420benzo[c]1,2,5-thiadiazole-5-carboxylic acid4ddm
Show more names
BUTTPARK 46\04-59RARECHEM AL BE 1094TIMTEC-BB SBB0073901,2,3-BENZOTHIADIAZOLE-5-CARBOXYLIC ACIDBENZO[1,2,5]THIADIAZOLE-5-CARBOXYLIC ACIDBENZO-1,2,3-THIADIAZOLE-5-CARBOXYLIC ACIDBENZO-2,1,3-THIADIAZOLE-5-CARBOXYLIC ACID2,1,3-Benzothiadiazole-5-carboxylicacid,97%
TimTec1_002664SCHEMBL257289HMS1541J02SMSSF-0015362ALBB-029054BBL010380SBB007390STK712974
Database identifiers
- CAS
16405-98-4- PubChem CID
- 602011
- DTXSID
DTXSID80345128- EC Number
- 672-956-2
Properties
Computed structural propertiesFilling in
- XLogP
- 1.3
- Topological polar surface area
- 91.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 200
Physicochemical properties
- Melting point
- 229 °C · 229 °C
- Boiling point
- 368.7 · 368.7±15.0 °C(Predicted)
- Density
- 1.608 · 1.608±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 3.16 · 3.16±0.30(Predicted)
- Appearance
- Light brown to brown Solid
- CAS DataBase Reference
- 16405 · 16405-98-4(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38-41-37/38
- Safety Statements
- 26 · 26-36/37/39-24/25-39
- HazardClass
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 2 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
- hs_code
- 2934999090
- risk_code
- 36/37/38-41-37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39-24/25-39
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Related reactions
12 records
Compound notes
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