Basic information
- CAS
58157-89-4- Standard SMILES
CC(=O)c1csc([N+](=O)[O-])c1- InChIKey
JGXUDXHPIWIXJZ-UHFFFAOYSA-N- Molecular formula
- C6H5NO3S
- Average molar mass
- 171.18 g/mol
- Monoisotopic mass
- 170.99901402
Names & identifiers
- Preferred name
- 1-(5-Nitrothiophen-3-yl)ethan-1-one
- IUPAC
- 1-(5-nitrothiophen-3-yl)ethanone
- English name
- 1-(5-NITRO-3-THIENYL)ETHAN-1-ONE
- Molecular formula
- C6H5NO3S
- Molecular weight
- 171.17
Names & synonyms
1-(5-nitrothiophen-3-yl)ethan-1-oneRefChem:426601961-028-558157-89-41-(5-nitrothiophen-3-yl)ethanone4-Acetyl-2-nitrothiophene1-(5-nitro-3-thienyl)ethan-1-oneMFCD00084862Maybridge1_0078873-acetyl-5-nitrothiopheneSCHEMBL1501625SCHEMBL18499649
Show more names
1-(5'-nitro-3'-thienyl)ethanoneEthanone, 1-(5-nitro-3-thienyl)-1-(5-nitro-3-thiophenyl)ethanone
HMS563O11JGXUDXHPIWIXJZ-UHFFFAOYSA-DTXSID90370648CCG-49611SBB066499SEW 03166AKOS006228636CS-0257576
Database identifiers
- CAS
58157-89-4- PubChem CID
- 2735263
- DTXSID
DTXSID90370648- EC Number
- 961-028-5
- Nikkaji
- J270.017D
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 91.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 189
Physicochemical properties
- Melting point
- 59 °C · 59 °C
- Boiling point
- 247.9 · 247.9±20.0 °C(Predicted)
- Density
- 1.399 · 1.399±0.06 g/cm3(Predicted)
- CAS DataBase Reference
- 58157 · 58157-89-4
- Hazard Codes
- Xi
- Safety Statements
- 24 · 24/25
- Hazard Note
- 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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+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%)
Safety data
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers8 total
杭州莱晟生物科技有限公司13456210265 · [email protected]
郑州九亿时光新材料有限公司+86-15225627621 +86-13213167925 · [email protected]
四川铂友生物科技有限公司（原四川佰朋）028-65791793 18140026355 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
上海诚合医药科技有限公司021-021-54382182 18601603956 · [email protected]
Coresyn Pharmatech Co., Ltd.+86-571-86626709 +86-18157142896 · [email protected]
Capot Chemical Co., Ltd+86 (0) 571 85 58 67 18
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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