2-Acetyl-3-aminothiophene
Basic information
- CAS
31968-33-9- Standard SMILES
CC(=O)c1sccc1N- InChIKey
MMLSKDGCLMDHAJ-UHFFFAOYSA-N- Molecular formula
- C6H7NOS
- Average molar mass
- 141.19 g/mol
- Monoisotopic mass
- 141.02483502
Names & identifiers
- Preferred name
- 2-Acetyl-3-aminothiophene
- IUPAC
- 1-(3-aminothiophen-2-yl)ethanone
- English name
- 2-Acetyl-3-aminothiophene
- Molecular formula
- C6H7NOS
- Molecular weight
- 141.19
Names & synonyms
2-Acetyl-3-aminothiophene31968-33-9DTXSID60370630RefChem:255058DTXCID80321664ZCNRCSLSOFXYLL-UHFFFAOYSA-N1-(3-aminothiophen-2-yl)ethanoneMFCD00052585Ethanone, 1-(3-amino-2-thienyl)-1-(3-AMINOTHIOPHEN-2-YL)ETHAN-1-ONESCHEMBL1353374AKOS006227971
Show more names
BUTTPARK 85\18-132-acetylthiophene-3-amine1-(5-Amino-2-thienyl)ethanone1-(3-Aminothien-2-yl)ethan-1-one1-(3-AMINO-2-THIENYL)ETHAN-1-ONE
AB02201AS-611652-Acetyl-3FT-06109495-acetyl-4-aminothiopheneA821078orb30305631-(3-amino-2-thienyl)ethanone
Database identifiers
- CAS
31968-33-9- PubChem CID
- 2735233
- DTXSID
DTXSID60370630- EC Number
- 679-107-5
- Nikkaji
- J1.406.843K
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 71.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 126
Physicochemical properties
- Melting point
- 84 · 84-88°C
- Boiling point
- 120 · 120-125°C 0,8mm
- Density
- 1.253 · 1.253±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- Flash point
- 120 · 120-125°C/0.8mm
- storage temp.
- 2 · 2-8°C
- form
- crystalline solid
- pka
- 1.969 · 1.969±0.10(predicted)
- color
- Off-white
- Water Solubility
- Insoluble in water.
- BRN
- 1635973 · 1635973
- InChI
- InChI=1S/C6H7NOS/c1-4(8)6-5(7)2-3-9-6/h2-3H,7H2,1H3
- InChIKey
- MMLSKDGCLMDHAJ-UHFFFAOYSA-N
- SMILES
- C(=O)(C1SC=CC=1N)C
- CAS DataBase Reference
- 31968 · 31968-33-9(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- hs_code
- 2934999090
- risk_code
- 20/21/22-36-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 22-36/37-26
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Chemistry & industry
Applications
UsesDithienopyridines was synthesised from 2-Acetyl-3-aminothiophene. Also used as fine Intermediate.
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
3 records
Compound notes
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