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7-Benzothiazolesulfonicacid, 2-(4-aminophenyl)-6-methyl-(CAS No. 130-17-6)

7-Benzothiazolesulfonicacid, 2-(4-aminophenyl)-6-methyl- C14H12N2O3S2 (cas 130-17-6) Molecular Structure

130-17-6 Structure

Identification and Related Records

【Name】
7-Benzothiazolesulfonicacid, 2-(4-aminophenyl)-6-methyl-
【Iupac name】
2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
【CAS Registry number】
130-17-6
【Synonyms】
p-(6-Methyl-7-sulfobenzothiazole)aniline
2-(p-Aminophenyl)-6-methyl-7-benzothiazolesulfonic acid
Dehydrothio-p-toluidinesulfonic acid
NSC 203387
NSC 44566
7-Benzothiazolesulfonicacid, 2-(p-aminophenyl)-6-methyl- (8CI)
2-(4-Aminophenyl)-6-methyl-7-benzothiazolesulfonicacid
2-(4'-Aminophenyl)-6-methylbenzothiazole-7-sulfonic acid
【EINECS(EC#)】
204-979-7
【Molecular Formula】
C14H12N2O3S2 (Products with the same molecular formula)
【Molecular Weight】
320.38
【Inchi】
InChI=1/C14H12N2O3S2/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9/h2-7H,15H2,1H3,(H,17,18,19)
【Canonical SMILES】
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N)S(=O)(=O)O
【MOL File】
130-17-6.mol

Chemical and Physical Properties

【Appearance】
yellow powder
【Density】
1.505 g/cm3
【Melting Point】
>300℃
【Boiling Point】
°Cat760mmHg
【Refractive Index】
1.714
【Flash Point】
°C
【Solubilities】
<0.1 g/100 mL at 22 ºC
【Stability】
No data.
【Storage temp】
Keep in a cool, dry, dark location in a tightly sealed container or cylinder. Keep away from incompatible materials, ignition sources and untrained individuals. Secure and label area. Protect containers/cylinders from physical damage.
【Computed Properties】
Molecular Weight:320.38668 [g/mol]
Molecular Formula:C14H12N2O3S2
XLogP3-AA:2.5
H-Bond Donor:2
H-Bond Acceptor:5
Rotatable Bond Count:2
Tautomer Count:3
Exact Mass:320.028934
MonoIsotopic Mass:320.028934
Topological Polar Surface Area:130
Heavy Atom Count:21
Formal Charge:0
Complexity:471
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:3
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xn:Harmful;
【Risk Statements】
R20/21/22;R36/37/38
【Safety Statements 】
S26;S36/37/39
【Hazard Note】
Corrosive
【Safety】

Poison by intravenous route. See also SULFONATES. When heated to decomposition it emits very toxic fumes of SOx and NOx.
 

Hazard Codes: HarmfulXnCorrosiveC
Risk Statements:
20:  Harmful by inhalation
21:  Harmful in contact with skin
22:  Harmful if swallowed 
36:  Irritating to the eyes
37:  Irritating to the respiratory system
38:  Irritating to the skin
Safety Statements:26:  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:  Wear suitable protective clothing 
37:  Wear suitable gloves
39:  Wear eye/face protection

【Specification】

 2-(4-Aminophenyl)-6-methylbenzothiazole-7-sulphonic acid ,its cas register number is 130-17-6.It also can be called Dehydrothio-p-toluidinesulfonic acid ; Dehydrothiotoluidine sulfonic acid ; 2-(4-Aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid ; 7-Benzothiazolesulfonic acid, 2-(p-aminophenyl)-6-methyl- and 7-Benzothiazolesulfonic acid, 2-(4-aminophenyl)-6-methyl- .

【Report】

Reported in EPA TSCA Inventory.

Supplier Location

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