bis-(1H-pyrrol-2-yl)-methanethione
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Basic information
- CAS
21401-55-8- Standard SMILES
S=C(c1ccc[nH]1)c1ccc[nH]1- InChIKey
GZKUQYLJLFWZLO-UHFFFAOYSA-N- Molecular formula
- C9H8N2S
- Average molar mass
- 176.24 g/mol
- Monoisotopic mass
- 176.04081944
Names & identifiers
- Preferred name
- bis-(1H-pyrrol-2-yl)-methanethione
- IUPAC
- bis(1H-pyrrol-2-yl)methanethione
- English name
- Pyrrol-2-ylthione
- Molecular formula
- C9H8N2S
- Molecular weight
- 176.24
Names & synonyms
21401-55-8bis-(1H-pyrrol-2-yl)-methanethioneBis(1H-pyrrol-2-yl)methanethioneDi-1H-pyrrol-2-ylmethanethioneDI(2-PYRROLYL)METHANETHIONEPyrrol-2-ylthionedi(1H-pyrrol-2-yl)methanethioneMFCD03931308di(2-pyrrolyl) thioketoneSCHEMBL6820045di-(1h-pyrrol-2-yl)methanethioneAKOS006278945
Show more names
Methanethione, di-1H-pyrrol-2-yl-
AS-93567SY505903H62176
Database identifiers
- CAS
21401-55-8- PubChem CID
- 3603769
- EC Number
- 115-089-2
- Nikkaji
- J1.141.674H、J3.514.167G
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- Topological polar surface area
- 63.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 163
Physicochemical properties
- Boiling point
- 409 ℃ · 409℃
- Density
- 1.334 · 1.334
- Flash point
- 201 ℃ · 201℃
- pka
- 14.29 · 14.29±0.50(Predicted)
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+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 CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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