Basic information
- CAS
289686-70-0- Standard SMILES
CC(C)(C(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1- InChIKey
ORLKRFYFNMCQIG-UHFFFAOYSA-N- Molecular formula
- C12H10F6O2
- Average molar mass
- 300.2 g/mol
- Monoisotopic mass
- 300.05849888
Names & identifiers
- Preferred name
- 2-(3,5-Bis(trifluoromethyl)phenyl)-2-methylpropanoic acid
- IUPAC
- 2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic acid
- English name
- 2-(3,5-bis(trifluoroMethyl)phenyl)-2-Methyl propanoic acid
- Molecular formula
- C12H10F6O2
- Molecular weight
- 300.2
Names & synonyms
289686-70-02-(3,5-bis(trifluoromethyl)phenyl)-2-methylpropanoic acid2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic acidDTXSID70431524RefChem:251258DTXCID20382355690-867-7MFCD09032572Benzeneacetic acid, alpha,alpha-dimethyl-3,5-bis(trifluoromethyl)-2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropionic acid2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-propanoic Acid2-(3,5-Bis(trifluoromethyl)phenyl)-2-methylpropionic acid
Show more names
Benzeneacetic acid, α,α-dimethyl-3,5-bis(trifluoromethyl)-Netupitant SM1Netupitant int42-(3,5-two(trifluoromethyl)Phenyl)-2-Methylpropional2-(3,5-bis(trifluoroMethyl)phenyl)-2-Methyl propanoicα,α-DiMethyl-3,5-bis(trifluoroMethyl)benzeneaceticAcid2-(3,5-bis(trifluoroMethyl)phenyl)-2-Methyl propanoic acid2-(3,5- BIS(TRIFLOUROMETHYL)PHENYL)-2- METHYLPROPANOIC ACIDBenzeneaceticacid,α,α-dimethyl-3,5-bis(tChemicalbookrifluor
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 349
Physicochemical properties
- Melting point
- 105.5 · 105.5-107℃
- Boiling point
- 232.5 · 232.5±35.0 °C(Predicted)
- Density
- 1.378 · 1.378±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.06 · 4.06±0.14(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C12H10F6O2/c1-10(2,9(19)20)6-3-7(11(13,14)15)5-8(4-6)12(16,17)18/h3-5H,1-2H3,(H,19,20)
- InChIKey
- ORLKRFYFNMCQIG-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)(C)C
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405
- REACH Registrations
- Active
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
This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 08-11-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32983
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405
Chemistry & industry
Applications
Uses2-(3,5-Bis(trifluoromethyl)phenyl)-2-methylpropanoic Acid is a reagent used in the synthesis of NK1/NK3 receptor antagonists used in the treatment of depression.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
成都伊诺达博医药科技有限公司028-85929779 18881048017 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
成都市久鼎化学技术有限公司18584079237 · [email protected]
山东鑫道医药科技有限公司0546-5612566 18019700392 · [email protected]
Related reactions
20 records
Compound notes
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