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Name	2,1,3-Benzothiadiazole-5-carboxylic acid	EINECS	N/A
CAS No.	16405-98-4	Density	1.609 g/cm³
PSA	91.32000	LogP	1.38950
Solubility	N/A	Melting Point	229 °C
Formula	C₇H₄N₂O₂S	Boiling Point	368.748 °C at 760 mmHg
Molecular Weight	180.187	Flash Point	176.813 °C
Transport Information	N/A	Appearance	N/A
Safety	26-36/37/39-24/25	Risk Codes	36/37/38
Molecular Structure		Hazard Symbols	Xi
Synonyms	Benzo[c][1,2,5]thiadiazole-5-carboxylicacid;	Article Data	6

2,1,3-Benzothiadiazole-5-carboxylic acid Synthetic route

: methyl benzo-2,1,3-thiadiazole-5-carboxylate

: 16405-98-4
benzo[1,2,5]thiadiazole-5-carboxylic acid

Conditions

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

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

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

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

Conditions	Yield
Multi-step reaction with 3 steps 2: aqueous acetic acid; hexamethylenetetramine 3: AgNO3; aqueous NaOH View Scheme

: 1-benzo[1,2,5]thiadiazol-5-ylmethyl-1,3,5,7-tetraaza-adamantanium; bromide

: 16405-98-4
benzo[1,2,5]thiadiazole-5-carboxylic acid

Conditions

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

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

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

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

: tert-butyl 2,1,3-benzothiadiazole-5-carboxylate

Conditions

Conditions	Yield
With boron trifluoride diethyl etherate In tetrahydrofuran; cyclohexane at 20℃; for 0.5h;	76%

2,1,3-Benzothiadiazole-5-carboxylic acid Chemical Properties

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

2,1,3-Benzothiadiazole-5-carboxylic acid Safety Profile

Hazard Codes: Irritant 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

2,1,3-Benzothiadiazole-5-carboxylic acid 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

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