Basic information
- CAS
22123-11-1- Standard SMILES
N#Cc1c(C(F)(F)F)cc(-c2cccs2)[nH]c1=O- InChIKey
UBBGOCKMIMCHLZ-UHFFFAOYSA-N- Molecular formula
- C11H5F3N2OS
- Average molar mass
- 270.23 g/mol
- Monoisotopic mass
- 270.00746845
Overview
2-Hydroxy-6-(2-thienyl)-4-(trifluoromethyl)nicotinonitrile is a nitrile and a member of pyridines.
Names & identifiers
- Preferred name
- 2-Oxo-6-(thiophen-2-yl)-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
- IUPAC
- 2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
- English name
- 2-HYDROXY-6-(2-THIENYL)-4-(TRIFLUOROMETHYL)NICOTINONITRILE
- Molecular formula
- C11H5F3N2OS
- Molecular weight
- 270.23
Names & synonyms
22123-11-12-oxo-6-(thiophen-2-yl)-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrileDTXSID40351341RefChem:264915DTXCID703024073335-45-32-hydroxy-6-(2-thienyl)-4-(trifluoromethyl)nicotinonitrile2-Hydroxy-6-(thiophen-2-yl)-4-(trifluoromethyl)nicotinonitrile3-cyano-6-(2-thienyl)-4-trifluoromethyl-2(1h)-pyridone2-Oxo-6-thiophen-2-yl-4-trifluoromethyl-1,2-dihydropyridine-3-carbonitrile2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrileCHEMBL3627736
Show more names
Compound Fr137833-Cyan-6-(2-thienyl)-4-trifluormethyl-2(1H)-pyridon2-HYDROXY-6-(2-THIENYL)-4-(TRIFLUOROMETHYL)PYRIDINE-3-CARBONITRILE2-Hydroxy-6-thien-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile97%2-Hydroxy-6-thien-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile 97%3-Pyridinecarbonitrile, 1,2-dihydro-2-oxo-6-(2-thienyl)-4-(trifluoromethyl)-3-[4-(1-ethoxy-2-phenylethyl)-1-piperazinyl]-1-(4-methoxyphenyl)-1-propanol dihydrochloride
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 81.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 498
Physicochemical properties
- Melting point
- 278 °C · 278°C
- Boiling point
- 390.2 · 390.2±42.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- pka
- 5.78 · 5.78±0.10(Predicted)
- form
- solid
- Sensitive
- Stench
- InChI
- 1S/C11H5F3N2OS/c12-11(13,14)7-4-8(9-2-1-3-18-9)16-10(17)6(7)5-15/h1-4H,(H,16,17)
- InChIKey
- UBBGOCKMIMCHLZ-UHFFFAOYSA-N
- SMILES
- Oc1nc(cc(c1C#N)C(F)(F)F)-c2cccs2
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H319
- Precautionary statements
- 301 · P301+P310+P330-P305+P351+P338
- Hazard Codes
- Xi,T
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, 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. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- wgk
- 3
- ridadr
- 3439
- hs_code
- 2933399990
- risk_code
- 36/37/38-36-25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi,T
- hazard_note
- Irritant/Stench
- safety_code
- 26-36/37/39-45
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301-H319
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2
- Precautionary statements
- P301+P310+P330-P305+P351+P338
Chemistry & industry
Suppliers12 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
ANHUI WITOP BIOTECH CO., LTD+8618071025641 · [email protected]
重庆卡兰医药有限公司[email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Henan Allgreen Chemical Co.,LTD+86-37155567971 +86-13633837469 · [email protected]
Shaanxi Cuikang Pharmaceutical Technology Co., Ltd+86-19891622721 · [email protected]
上海信旗医药科技有限公司+86-21-54098501 · [email protected]
Additional notes
DefinitionChEBI: 2-Hydroxy-6-(2-thienyl)-4-(trifluoromethyl)nicotinonitrile is a nitrile and a member of pyridines.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…