2,6-Benzothiazolediamine

HCID 21504

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Basic information

CAS: 5407-51-2
Standard SMILES: Nc1ccc2nc(N)sc2c1
InChIKey: HYBCFWFWKXJYFT-UHFFFAOYSA-N
Molecular formula: C7H7N3S
Average molar mass: 165.22 g/mol
Monoisotopic mass: 165.03606822

Names & identifiers

Preferred name: 2,6-Benzothiazolediamine
IUPAC: 1,3-benzothiazole-2,6-diamine
English name: benzothiazole-2,6-diamine
Molecular formula: C7H7N3S
Molecular weight: 165.22

Names & synonyms

5407-51-21,3-benzothiazole-2,6-diamine2,6-Benzothiazolediamine2,6-Diaminobenzothiazole6-Amino-2-aminobenzothiazoleBENZOTHIAZOLE, 2,6-DIAMINO-QDC5279V52NSC 5436NSC-5436BRN 0127744AI3-24548DTXSID70202397

Show more names

2,6-Diamine-benzo[d]thiazole2,6-Benzothiazolediamine(9CI)2,6-Diaminobenzo[d]thiazole, 97%(2-amino-1,3-benzothiazol-6-yl)amine1,3-Benzothiazole-2,6-diamine - [B94331]1,3-benzothiazole-2,6-diamine(SALTDATA: FREE)

4-27-00-05130 (Beilstein Handbook Reference)RefChem:445174DTXCID70124888InChI=1/C7H7N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,8H2,(H2,9,10Benzothiazole-2,6-diamineBenzo[d]thiazole-2,6-diamineMFCD00613407MLS002637811

Database identifiers

CAS: 5407-51-2
PubChem CID: 21504
DTXSID: DTXSID70202397
ChEMBL: CHEMBL328540
UNII: QDC5279V52
EC Number: 675-462-5
Nikkaji: J41.957E

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 93.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 153

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 207 °C · 207 °C
Boiling point: 404.4 · 404.4±37.0 °C(Predicted)
Density: 1.49 · 1.490±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
solubility: Acetone (Slightly), DMSO (Slightly)
form: Solid
pka: 5.78 · 5.78±0.10(Predicted)
color: Pale Brown to Light Brown
EWG's Food Scores: 1 · 1
FDA UNII: 5279 V52 · QDC5279V52
Symbol(GHS): 7 · GHS07,GHS02
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H226
Precautionary statements: 501 · P501-P270-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P312+P330-P403+P235
HazardClass: IRRITANT
HS Code: 2934208090 · 2934208090

Safety & regulation

GHS classification

GHS Classification · 4 items

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2934208090
Signal word: Warning
Symbol(GHS): GHS07,GHS02
hazard_class: IRRITANT
Hazard statements: H302-H315-H319-H226
Precautionary statements: P501-P270-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P312+P330-P403+P235