Einecs 251-204-3
Basic information
- CAS
32770-99-3- Standard SMILES
Cc1[nH+]c2cc([NH3+])ccc2s1.[Cl-].[Cl-]- InChIKey
ZNIGVBCUUZGYDU-UHFFFAOYSA-N- Molecular formula
- C8H10Cl2N2S
- Average molar mass
- 237.15 g/mol
- Monoisotopic mass
- 235.9941749
Overview
See also: 2-Methylbenzothiazol-5-ylamine dihydrochloride (preferred).
Names & identifiers
- Preferred name
- Einecs 251-204-3
- IUPAC
- (2-methyl-1,3-benzothiazol-3-ium-5-yl)azanium dichloride
- English name
- 5-Amino-2-methylbenzothiazole dihydrochloride
- Molecular formula
- C8H9ClN2S
- Molecular weight
- 200.68
Names & synonyms
EINECS 251-204-3TIMTEC-BB SBB0032355-Amino-2-methylbenzothiazole2HCl5-amino-2-methyl-benzothiazoldihydrochloride2-METHYL-5-AMINOBENZOTHIAZOLE DIHYDROCHLORIDE5-Amino-2-methylbenzothiazole dihydrochloride2-methylbenzothiazol-5-ylamine dihydrochloride6-BENZOTHIAZOLAMINE, 2-METHYL-, DIHYDROCHLORIDE2-methylbenzo[d]thiazol-5-amine dihydrochloride2-Methyl-benzothiazol-6-ylamine dihydrochloride5-Amino-2-methylbenzothiazole dihydrochloride 97%
Database identifiers
- CAS
32770-99-3- PubChem CID
- 36228
Properties
Computed structural properties
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Melting point
- 249 · 249-250 °C (dec.)(lit.)
- form
- powder
- InChI
- 1S/C8H8N2S.2ClH/c1-5-10-7-4-6(9)2-3-8(7)11-5;;/h2-4H,9H2,1H3;2*1H
- InChIKey
- ZNIGVBCUUZGYDU-UHFFFAOYSA-N
- SMILES
- Cl.Cl.Cc1nc2cc(N)ccc2s1
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- DL2650000
- Toxicity
- mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03222,
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses5-Amino-2-methylbenzothiazole dihydrochloride is used as a reactant in the preparation of 3-cyanoquinolines as protein tyrosine kinase inhibitors.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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