Basic information
- CAS
88653-55-8- Standard SMILES
CC(=O)c1ccc(C#N)s1- InChIKey
VSHPLUBHIUFLES-UHFFFAOYSA-N- Molecular formula
- C7H5NOS
- Average molar mass
- 151.19 g/mol
- Monoisotopic mass
- 151.00918478
Names & identifiers
- Preferred name
- 5-Acetylthiophene-2-carbonitrile
- IUPAC
- 5-acetylthiophene-2-carbonitrile
- English name
- 2-Acetyl-5-cyanothiophene
- Molecular formula
- C7H5NOS
- Molecular weight
- 151.19
Names & synonyms
5-acetylthiophene-2-carbonitrileRefChem:531913672-853-288653-55-82-ACETYL-5-CYANOTHIOPHENE5-cyano-2-acetylthiophene2-Acetyl-5-cyanotiopheneMFCD000523145-ethanoylthiophene-2-carbonitrileMaybridge1_0001012-cyano-5-acetyl-thiopheneMixCom1_000189
Show more names
BUTTPARK 33\06-102-Acetyl-5-cynothiophene5-acetylthiophene-2-carbonitile2-Thiophenecarbonitrile, 5-acetyl-5-Acetylthiophene-2-carbonitrile >
SCHEMBL352339CHEMBL16502345-acetyl-2-thiophenecarbonitrileorb3030509DTXSID503726635-acetyl-thiophene-2-carbonitrileFr13772SBB055753
Database identifiers
- CAS
88653-55-8- PubChem CID
- 2747565
- DTXSID
DTXSID50372663- ChEMBL
CHEMBL1650234- EC Number
- 672-853-2
- Nikkaji
- J1.997.490A
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 69.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 193
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 77 °C · 77 °C
- Boiling point
- 95 °C · 95 °C
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- Flash point
- 95 · 95-97°C/0.5mm
- storage temp.
- Store at room temperature
- Appearance
- Brown to dark brown Solid
- BRN
- 1306961 · 1306961
- CAS DataBase Reference
- 88653 · 88653-55-8(CAS DataBase Reference)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310a-P321-P405-P501a
- Hazard Codes
Safety & regulation
GHS classification
GHS Classification
Danger
H301+H311+H331 (14.3%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (85.7%)
Safety data
- ridadr
- 3276
- risk_code
- 20/21/22-25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 23-36/37/39-45
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H301
- Precautionary statements
- P264-P270-P301+P310a-P321-P405-P501a
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers60 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
合肥胜航医药科技有限公司19156016681 18326946292 · [email protected]
上海览辉科技有限公司15921634331 · [email protected]
杭州奥得科技有限公司0571-88772972-0 15057128248 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
江苏星科元信息科技有限公司400-605-7200 15335295587
Related reactions
2 records
Compound notes
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