Basic information
- CAS
454-92-2- Standard SMILES
O=C(O)c1cccc(C(F)(F)F)c1- InChIKey
FQXQBFUUVCDIRK-UHFFFAOYSA-N- Molecular formula
- C8H5F3O2
- Average molar mass
- 190.12 g/mol
- Monoisotopic mass
- 190.02416406
Overview
3-(trifluoromethyl)benzoic acid is a benzoic acid carrying a trifluoromethyl substituent at the 3-position. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.
Names & identifiers
- Preferred name
- 3-(Trifluoromethyl)benzoic acid
- IUPAC
- 3-(trifluoromethyl)benzoic acid
- English name
- 3-(Trifluoromethyl)benzoic acid
- Molecular formula
- C8H5F3O2
- Molecular weight
- 190.12
Names & synonyms
3-(Trifluoromethyl)benzoic acid454-92-2Benzoic acid, 3-(trifluoromethyl)-3-TRIFLUOROMETHYLBENZOIC ACIDalpha,alpha,alpha-Trifluoro-m-toluic acidm-(Trifluoromethyl)benzoic acid3-TrifluoromethylbenzoateDTXSID20414603-TFMBANSC-43025930H336M90DTXCID0021460
Show more names
MTF-BOAm-benzoic AcidRARECHEM AL BO 0047TIMTEC-BB SBB0036613-Trifluoromethylbenzoic3-CARBOXYBENZOTRIFLUORIDEM-CARBOXYBENZOTRIFLUORIDETrifluoroMethyl)benzoicac,,-Trifluoro-m-toluicacid
CHEBI:60695m-Toluic acid, alpha,alpha,alpha-trifluoro-RefChem:496375meta-trifluoromethylbenzoate3-TFM207-230-23-(trifluoromethyl)benzoatem-Trifluoromethylbenzoic acid
Database identifiers
- CAS
454-92-2- PubChem CID
- 9963
- DTXSID
DTXSID2041460- ChEMBL
CHEMBL66551- ChEBI
CHEBI:60695- UNII
- 930H336M90
- EC Number
- 207-230-2
- Nikkaji
- J141.646D
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 200
Experimental & physicochemical properties
LogP2.95
Ionization Efficiency
Negative
1.16
10.5
Agilent XCT
Electrospray ionization
ammonia (10nM)
Collision Cross Section132.4 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2041460]
Physicochemical properties
- Melting point
- 104 · 104-106 °C(lit.)
- Boiling point
- 238.5 °C775 · 238.5 °C775 mm Hg(lit.)
- Density
- 1.3173 · 1.3173 (estimate)
- Flash point
- 237 · 237-240°C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 3.77 · 3.77±0.10(Predicted)
- form
- powder to crystal
- color
- White
- BRN
- 2049239 · 2049239
- InChI
- InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
- InChIKey
- FQXQBFUUVCDIRK-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(C(F)(F)F)=C1
- CAS DataBase Reference
- 454 · 454-92-2(CAS DataBase Reference)
- FDA UNII
- 930 H336M90 · 930H336M90
- NIST Chemistry Reference
- 3 · 3-(Trifluoromethyl)benzoic acid(454-92-2)
- EPA Substance Registry System
- 3 · Benzoic acid, 3-(trifluoromethyl)- (454-92-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- 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
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-24/25
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29163900 · 29163900
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Commission Regulation No 844/2012
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3-(trifluoromethyl)-: ACTIVE
Applications
UsespKa values of 3-(trifluoromethyl)benzoic acid in water and in methanol has been measured. Solubility of 3-(trifluoromethyl)benzoic acid in dense carbon dioxide was evaluated to investigate the influence of fluorination on the solubility of organic pharmaceuticals in dense carbon dioxide.
General DescriptionpKa values of 3-(trifluoromethyl)benzoic acid in water and in methanol has been measured. Solubility of 3-(trifluoromethyl)benzoic acid in dense carbon dioxide was evaluated to investigate the influence of fluorination on the solubility of organic pharmaceuticals in dense carbon dioxide.
Upstream & downstream products
Downstream products
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
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杭州东帆化学有限公司86-0571-85151182
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TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
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越林试剂021-62960152 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
上海汇凯化学科技有限公司021-61995394 18916691159 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
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上海笛柏生物科技有限公司400-008-9730,021-54359730 400-008-9730 · [email protected]
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常州市卓燊医药化工材料有限公司519-519-85286950 13338194135 · [email protected]
Additional notes
DefinitionChEBI: A benzoic acid carrying a trifluoromethyl substituent at the 3-position.
Related reactions
162 records
Compound notes
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