N-Acetyl-3-methylthio-aniline
Basic information
- CAS
2524-78-9- Standard SMILES
CC(=O)Nc1cccc(CS)c1- InChIKey
XKSHGBQHPUBJLB-UHFFFAOYSA-N- Molecular formula
- C9H11NOS
- Average molar mass
- 181.26 g/mol
- Monoisotopic mass
- 181.05613515
Names & identifiers
- Preferred name
- N-Acetyl-3-methylthio-aniline
- IUPAC
- N-[3-(sulfanylmethyl)phenyl]acetamide
- English name
- 3-Acetamidothioanisole
- Molecular formula
- C9H11NOS
- Molecular weight
- 181.25
Names & synonyms
ANILINE, N-ACETYL-3-METHYLTHIO-N-Acetyl-m-methylthioanilineNSC 157358N-Acetyl-3-methylthio-anilineUD0476C909BRN 2087488UNII-UD0476C909NSC-157358N-(3-(MERCAPTOMETHYL)PHENYL)ACETAMIDEACETAMIDE, N-(3-(MERCAPTOMETHYL)PHENYL)-4-13-00-01010 (Beilstein Handbook Reference)RefChem:202058
Show more names
N-(3-(Methylthio)3-ACETAMIDOTHIOANISO3-Acetamidothioanisole3'-(METHYLTHIO)ACETANILIDE3-Methylythiophenylacetamiden-acetyl-3-methylthio-anilin3''-(Methylmercapto)-acetanilideACETAMIDE,N-[3-(METHYLTHIO)PHENYL]N-[3-(methylthio)phenyl]-acetamide
635-096-92524-78-9Aniline, N-acetyl-3-(methylthio)-N-[3-(sulfanylmethyl)phenyl]acetamideAKOS015898715D91521
Database identifiers
- CAS
2524-78-9- PubChem CID
- 17308
- UNII
- UD0476C909
- EC Number
- 635-096-9
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 30.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 161
Physicochemical properties
- Boiling point
- 361.7 · 361.7±25.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 14.68 · 14.68±0.70(Predicted)
- color
- White to Amber to Dark green
- CAS DataBase Reference
- 2524 · 2524-78-9(CAS DataBase Reference)
- FDA UNII
- 476 C909 · UD0476C909
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H319
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xi
- RTECS
- 7025000 · BW7025000
- 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
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Safety data
- rtecs
- BW7025000
- hs_code
- 29309090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H317-H319
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses3-Acetaminoanistosulfonate can be used as a pharmaceutical intermediate for chemical-related experimental research.
Upstream & downstream products
Downstream products
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Compound notes
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