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| CAS No.: | 16405-98-4 |
|---|---|
| Name: | 2,1,3-Benzothiadiazole-5-carboxylic acid |
| Article Data: | 6 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H4N2O2S |
| Molecular Weight: | 180.187 |
| Synonyms: | Benzo[c][1,2,5]thiadiazole-5-carboxylicacid; |
| Density: | 1.609 g/cm3 |
| Melting Point: | 229 °C |
| Boiling Point: | 368.748 °C at 760 mmHg |
| Flash Point: | 176.813 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39-24/25 |
| PSA: | 91.32000 |
| LogP: | 1.38950 |
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- 16405-98-4
benzo[1,2,5]thiadiazole-5-carboxylic acid
| Conditions | Yield |
|---|---|
| Stage #1: methyl benzo-2,1,3-thiadiazole-5-carboxylate With sodium hydroxide; ethanol; water at 20℃; for 3h; Stage #2: With hydrogenchloride In water pH=2; | 92% |
| With pyridine; lithium iodide Heating; |
- 71605-72-6
benzo[c][1,2,5]thiadiazole-5-carbaldehyde
- 16405-98-4
benzo[1,2,5]thiadiazole-5-carboxylic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide; silver nitrate |
- 222851-56-1
N-phenylsulfinylamine
- 619-05-6
3,4-diaminobenzoic acid
- 16405-98-4
benzo[1,2,5]thiadiazole-5-carboxylic acid
| Conditions | Yield |
|---|---|
| With xylene |
- 1457-93-8
5-methylbenzo[c][1,2,5]thiadiazole
- 16405-98-4
benzo[1,2,5]thiadiazole-5-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: N-bromo-succinimide 3: aqueous acetic acid; hexamethylenetetramine 4: AgNO3; aqueous NaOH View Scheme |
- 65858-50-6
5-bromomethyl-benzo[1,2,5]thiadiazole
- 16405-98-4
benzo[1,2,5]thiadiazole-5-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 2: aqueous acetic acid; hexamethylenetetramine 3: AgNO3; aqueous NaOH View Scheme |
- 16405-98-4
benzo[1,2,5]thiadiazole-5-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: aqueous acetic acid; hexamethylenetetramine 2: AgNO3; aqueous NaOH View Scheme |
- 16405-98-4
benzo[1,2,5]thiadiazole-5-carboxylic acid
- 1117-97-1
N,0-dimethylhydroxylamine
- 937279-22-6
benzo[1,2,5]thiadiazole-5-carboxylic acid methoxy-methyl-amide
| Conditions | Yield |
|---|---|
| With triethylamine; HATU In dichloromethane at 20℃; for 3h; Inert atmosphere; | 95% |
- 16405-98-4
benzo[1,2,5]thiadiazole-5-carboxylic acid
- 198554-72-2
4-(4-methoxybenzyl)-6-piperidin-4-ylpyrimidin-2-amine
- 1085916-69-3
4-[1-(2,1,3-benzothiadiazol-5-ylcarbonyl)piperidin-4-yl]-6-(4-methoxybenzyl)pyrimidin-2-amine
| Conditions | Yield |
|---|---|
| With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In chloroform at 20℃; | 84% |
- 16405-98-4
benzo[1,2,5]thiadiazole-5-carboxylic acid
- 89795-51-7
2,1,3-benzothiadiazol-5-ylmethanol
| Conditions | Yield |
|---|---|
| Stage #1: benzo[1,2,5]thiadiazole-5-carboxylic acid With triethylamine; isobutyl chloroformate In tetrahydrofuran at 0℃; for 0.5h; Stage #2: With sodium tetrahydroborate; water In tetrahydrofuran at 0℃; for 0.5h; | 81% |
| Multi-step reaction with 2 steps 1: DIPEA / tetrahydrofuran / 1.5 h / 0 °C 2: 1.45 g / aq. NaBH4 / tetrahydrofuran / 2 h / 20 °C View Scheme |
- 16405-98-4
benzo[1,2,5]thiadiazole-5-carboxylic acid
- 98946-18-0
tert-Butyl 2,2,2-trichloroacetimidate
| Conditions | Yield |
|---|---|
| With boron trifluoride diethyl etherate In tetrahydrofuran; cyclohexane at 20℃; for 0.5h; | 76% |
- Total:25 Page 1 of 1 1
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Chemistry
Molecular Structure of 2,1,3-Benzothiadiazole-5-carboxylic acid (CAS No.16405-98-4):
Molecular Formula: C7H4N2O2S
Molecular Weight: 180.1839
CAS No: 16405-98-4
H bond acceptors: 4
H bond donors: 1
Freely Rotating Bonds: 1
Polar Surface Area: 80.32 Å2
Index of Refraction: 1.749
Molar Refractivity: 45.59 cm3
Molar Volume: 112 cm3
Surface Tension: 89.6 dyne/cm
Density: 1.608 g/cm3
Flash Point: 176.8 °C
Enthalpy of Vaporization: 64.93 kJ/mol
Boiling Point: 368.7 °C at 760 mmHg
Vapour Pressure: 4.35E-06 mmHg at 25°C
InChI: InChI=1/C7H4N2O2S/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11)
InChIKey: YHMXJZVGBCACMT-UHFFFAOYAM
Std. InChI: InChI=1S/C7H4N2O2S/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11)
Std. InChIKey: YHMXJZVGBCACMT-UHFFFAOYSA-N
Product Categories: Heterocycles series;API intermediates
Safety Profile
Hazard Codes:
Xi
Risk Statements:36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements:26-36/37/39-24/25
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S24/25:Avoid contact with skin and eyes.
Hazard Note:Irritant
HazardClass:IRRITANT
Specification
2,1,3-Benzothiadiazole-5-carboxylic acid (CAS No.16405-98-4), its synonyms are Timtec-bb sbb007390 ; Rarechem al be 1094 ; 1,2,3-Benzothiadiazole-5-carboxylic acid ; Benzo-2,1,3-thiadiazole-5-carboxylic acid ; Benzo-1,2,3-thiadiazole-5-carboxylic acid ; Benzo[1,2,5]thiadiazole-5-carboxylic acid