Basic information
- CAS
1141878-45-6- Standard SMILES
OB(O)c1cc(C(F)(F)F)nn1C1CCCCO1- InChIKey
IIRVABFYRULQMI-UHFFFAOYSA-N- Molecular formula
- C9H12BF3N2O3
- Average molar mass
- 264.01 g/mol
- Monoisotopic mass
- 264.0893073
Names & identifiers
- Preferred name
- (1-(Tetrahydro-2H-pyran-2-yl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)boronic acid
- IUPAC
- [1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
- English name
- 1-(Tetrahydro-2H-pyran-2-yl)-3-(trifluoromethyl)-1H-pyrazol-5-ylboronic acid
- Molecular formula
- C9H12BF3N2O3
- Molecular weight
- 264.01
Names & synonyms
1141878-45-6(1-(Tetrahydro-2H-pyran-2-yl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)boronic acid1-(Tetrahydropyran-2-yl)-3-(trifluoromethyl)pyrazole-5-boronic acidMFCD17214248[2-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]boronic acid[1-(Oxan-2-yl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]boronic acid[2-Tetrahydropyran-2-yl-5-(trifluoromethyl)pyrazol-3-yl]boronic acid1-(tetrahydro-2H-pyran-2-yl)-3-(trifluoromethyl)-1H-pyrazol-5-ylboronic acidBoronic acid, B-[1-(tetrahydro-2H-pyran-2-yl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]-C9H12BF3N2O3SCHEMBL3039870DTXSID40681711
Show more names
1-(2-Tetrahydropyranyl)-3-(trifluoromethyl)-1H-pyrazole-5-boronicacid,98%1-(2-Tetrahydropyranyl)-3-(trifluoroMethyl)-1H-pyrazole-5-boronic acid, 98%
AKOS015855785[2-(oxan-2-yl)-5-(trifluoromethyl)(1-(TETRAHYDRO-2H-PYRAN-2-YL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-5-YL)BORONICACIDAS-32990DA-30518SY104649CS-0101378F218538
Properties
Computed structural properties
- Topological polar surface area
- 67.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 293
Physicochemical properties
- Boiling point
- 420 · 420.0±55.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 6.85 · 6.85±0.53(Predicted)
- form
- Solid
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C9H12BF3N2O3/c11-9(12,13)6-5-7(10(16)17)15(14-6)8-3-1-2-4-18-8/h5,8,16-17H,1-4H2
- InChIKey
- IIRVABFYRULQMI-UHFFFAOYSA-N
- SMILES
- B(C1N(C2OCCCC2)N=C(C(F)(F)F)C=1)(O)O
- CAS DataBase Reference
- 1141878 · 1141878-45-6
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- HS Code
- 2933199090 · 2933199090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933199090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Suppliers30 total
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
苏州启航生物科技有限公司18151111370
南京诺利斯医药科技有限公司13901585132 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
台州南峰药物研究所[email protected] 18616377689 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
湖南氩氡医药科技有限公司13764359345 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
四川义研药物研究有限公司19949968070; 19949968070 · [email protected]
上海药禾平生物医药科技有限公司57540919 13120888836 · [email protected]
Related reactions
1 records
Compound notes
Loading…