2-(4-Methylphenyl)ethanethioamide
Basic information
- CAS
97426-53-4- Standard SMILES
Cc1ccc(CC(N)=S)cc1- InChIKey
NDIXABMZJKQGHJ-UHFFFAOYSA-N- Molecular formula
- C9H11NS
- Average molar mass
- 165.26 g/mol
- Monoisotopic mass
- 165.06122053
Names & identifiers
- Preferred name
- 2-(4-Methylphenyl)ethanethioamide
- IUPAC
- 2-(4-methylphenyl)ethanethioamide
- English name
- 2-(4-Methylphenyl)ethanethioamide
- Molecular formula
- C9H11NS
- Molecular weight
- 165.26
Names & synonyms
2-(4-methylphenyl)ethanethioamide97426-53-4DTXSID00384519RefChem:252685DTXCID20335543678-992-52-(p-Tolyl)thioacetamide2-(p-Tolyl)ethanethioamideMFCD00278201Maybridge1_003524(4-Methylphenyl)ethanethioamideSCHEMBL4879318
Show more names
p-tolyl-thioacetic acid amide2-(p-Tolyl)thioacetamide, 90+%4-Methylbenzeneethanethioamide2-(4-Methylphenyl)thioacetamideBenzeneethanethioamide, 4-methyl-2-(4-Methylphenyl)thioacetaMide, 90+%
SCHEMBL10967561HMS551I04ALBB-034272SBB087944AKOS0001630541-amino-2-(4-methylphenyl)ethane-1-thioneCS-0281582H47562
Database identifiers
- CAS
97426-53-4- PubChem CID
- 2806791
- DTXSID
DTXSID00384519- EC Number
- 678-992-5
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 58.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Melting point
- 111 · 111-114°C
- Boiling point
- 294.8 · 294.8±43.0 °C(Predicted)
- Density
- 1.122 · 1.122±0.06 g/cm3(Predicted)
- pka
- 13.05 · 13.05±0.29(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Hazard statements
- 301 · H301-H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
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
This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.
Warning
H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- Symbol(GHS)
- GHS06
- Hazard statements
- H301-H315-H319-H335
- Precautionary statements
- P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…