2,2-Pentamethylenebenzothiazoline
Basic information
- CAS
182-53-6- Standard SMILES
c1ccc2c(c1)NC1(CCCCC1)S2- InChIKey
KFQBMGYBVHJESL-UHFFFAOYSA-N- Molecular formula
- C12H15NS
- Average molar mass
- 205.32 g/mol
- Monoisotopic mass
- 205.09252066
Names & identifiers
- Preferred name
- 2,2-Pentamethylenebenzothiazoline
- IUPAC
- spiro[3H-1,3-benzothiazole-2,1'-cyclohexane]
- English name
- 3H-Spiro[1,3-benzothiazole-2,1'-cyclohexane]
- Molecular formula
- C12H15NS
- Molecular weight
- 205.32
Names & synonyms
2,2-PENTAMETHYLENEBENZOTHIAZOLINERefChem:441539654-600-8182-53-63H-spiro[1,3-benzothiazole-2,1'-cyclohexane]3H-Spiro[benzo[d]thiazole-2,1'-cyclohexane]spiro[3H-1,3-benzothiazole-2,1'-cyclohexane]MFCD00022809spiro[benzothiazole-2(3H),1'-cyclohexane]3H-Spiro[1,3-benzothiazole-2,1/'-cyclohexane]2,3-dihydrospiro([1,3]benzothiazole-2,1'-cyclohexane)spiro[2,3-dihydrobenzothiazole-2,1'-cyclohexane]
Show more names
NSC5253673h-spiro[1,3-benzothiazole-2,1-cyclohexane]Oprea1_546947DTXSID40326216SBB093525AKOS003002042AE-0712NSC-525367
Database identifiers
- CAS
182-53-6- PubChem CID
- 352218
- DTXSID
DTXSID40326216- EC Number
- 654-600-8
- Nikkaji
- J3.465.846C
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 210
Physicochemical properties
- Melting point
- 111 · 111-112 °C
- Boiling point
- 345.9 · 345.9±22.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 3.22 · 3.22±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- HazardClass
- IRRITANT
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
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)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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