Basic information
- CAS
115029-22-6- Standard SMILES
O=C(O)c1cccc(C(F)(F)F)c1F- InChIKey
XVEAMDNSCPPPCP-UHFFFAOYSA-N- Molecular formula
- C8H4F4O2
- Average molar mass
- 208.11 g/mol
- Monoisotopic mass
- 208.01474201
Names & identifiers
- Preferred name
- 2-Fluoro-3-(trifluoromethyl)benzoic acid
- IUPAC
- 2-fluoro-3-(trifluoromethyl)benzoic acid
- English name
- 2-FLUORO-3-(TRIFLUOROMETHYL)BENZOIC ACID
- Molecular formula
- C8H4F4O2
- Molecular weight
- 208.11
Names & synonyms
2-Fluoro-3-(trifluoromethyl)benzoic acid115029-22-6DTXSID00333769RefChem:87050DTXCID10284859627-156-8XVEAMDNSCPPPCP-UHFFFAOYSA-N2-fluoro-3-trifluoromethylbenzoic acidBenzoic acid, 2-fluoro-3-(trifluoromethyl)-MFCD00040980CL80453-trifluoromethyl-2-fluorobenzoic acid
Show more names
BUTTPARK 29\06-65RARECHEM AL BO 0625à,à,à,2-tetrafluoro-m-toluic acidα,α,α,2-Tetrafluoro-m-toluic Acid3-Carboxy-2-fluorobenzotrifluoride4-Fluoro-3-trifluoromethylbenzenethiol2-FLUORO-3-TRIFLUOROMETHYLBENZIOC ACID2-Fluoro-3-(trifluoromethyl)benzoicacid98%Benzoic acid,2-fluoro-3-(trifluoroMethyl)-
AKOS0051462802-Fluoro-3-(trifluoromethyl)benzoicacidalpha,alpha,alpha,2-Tetrafluoro-m-toluic Acid2-fluoro-3-trifluoromethyl-benzoic acid1-Cyclohexene-1-carboxaldehyde, 2-chloro-FT-0612309SCHEMBL398909orb3030941
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 226
Physicochemical properties
- Melting point
- 126 · 126-128 °C (lit.)
- Boiling point
- 249.6 · 249.6±40.0 °C(Predicted)
- Density
- 1.489 · 1.489±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 2.84 · 2.84±0.10(Predicted)
- form
- Crystalline Powder
- color
- White to beige
- InChI
- InChI=1S/C8H4F4O2/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12/h1-3H,(H,13,14)
- InChIKey
- XVEAMDNSCPPPCP-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(C(F)(F)F)=C1F
- CAS DataBase Reference
- 115029 · 115029-22-6(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
Chemistry & industry
Applications
Uses2-Fluoro-3-(trifluoromethyl)benzoic acid may be used in chemical synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
Related reactions
22 records
Compound notes
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