2-Benzothiazolamine, 6-bromo-
Basic information
- CAS
15864-32-1- Standard SMILES
Nc1nc2ccc(Br)cc2s1- InChIKey
VZEBSJIOUMDNLY-UHFFFAOYSA-N- Molecular formula
- C7H5BrN2S
- Average molar mass
- 229.1 g/mol
- Monoisotopic mass
- 227.93568126
Names & identifiers
- Preferred name
- 2-Benzothiazolamine, 6-bromo-
- IUPAC
- 6-bromo-1,3-benzothiazol-2-amine
- English name
- 2-Amino-6-bromobenzothiazole
- Molecular formula
- C7H5BrN2S
- Molecular weight
- 229.1
Names & synonyms
2-Amino-6-bromobenzothiazole15864-32-12-Benzothiazolamine, 6-bromo-6-Bromo-2-aminobenzothiazoleBenzothiazole, 2-amino-6-bromo-NSC 270077DTXSID7065960RefChem:465559DTXCID1035101629-076-96-bromo-1,3-benzothiazol-2-amine6-bromobenzo[d]thiazol-2-amine
Show more names
MB-PP1AKOS B000348ART-CHEM-BB B000348IFLAB-BB F1386-03986-bromo-2-benzothiazolamin2-AMINO-6-BROMO BENTHIAZOLE2-AMINO-6-BROMOBENZOTHAZOLE
6-Bromo-benzothiazol-2-ylamine6-Bromobenzothiazol-2-ylamine6-BROMO-2-BENZOTHIAZOLAMINEMFCD001522292-AMINO-6-BROMO BENZOTHIAZOLEMLS003115405(6-Bromobenzothiazol-2-yl)amineNSC-270077
Database identifiers
- CAS
15864-32-1- PubChem CID
- 85149
- DTXSID
DTXSID7065960- ChEMBL
CHEMBL98352- UNII
- 6HV373Y6FE
- EC Number
- 629-076-9
- Nikkaji
- J182.571B
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 67.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 155
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 213 · 213-217 °C (lit.)
- Boiling point
- 366.8 · 366.8±34.0 °C(Predicted)
- Density
- 1.836 · 1.836±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- soluble in Methanol
- pka
- 3.3 · 3.30±0.10(Predicted)
- form
- Powder
- color
- White
- InChI
- InChI=1S/C7H5BrN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
- InChIKey
- VZEBSJIOUMDNLY-UHFFFAOYSA-N
- SMILES
- S1C2=CC(Br)=CC=C2N=C1N
- CAS DataBase Reference
- 15864 · 15864-32-1(CAS DataBase Reference)
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
H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (89.1%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29342000
- risk_code
- 22-36-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36/37
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H317-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Sens. 1
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Benzothiazolamine, 6-bromo-: INACTIVE
Applications
Uses2-Amino-6-bromobenzothiazole may be used in the synthesis of the following 2-amino-6-arylbenzothiazole compounds:6-p-tolylbenzo[d]thiazole-2-amine6-(4chlorophenyl)benzo[d]thiazole-2-amine6-(4-methoxyphenyl)benzo[d]thiazole-2-amine 6-(3,5-bis(triflouromethyl)phenyl)benzo[d]thiazole-2-amine6-phenylbenzo[d]thiazole-2-amineIt may be employed as a ligand (L) in the synthesis of organometallic derivatives of Rh(I) [Rh(CO)2(L)(Cl)].
General DescriptionReaction of 4-bromoaniline with acetic acid and potassium thiocynate in solution of bromine in acetic acid yields 2-amino-6-bromobenzothiazole. 2-Amino-6-bromobenzothiazole can also be synthesized from 2-aminobenzothiazole via monobromination with silica-supported quinolinium tribromide.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
33 records
Compound notes
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