Basic information
- CAS
725-89-3- Standard SMILES
O=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1- InChIKey
HVFQJWGYVXKLTE-UHFFFAOYSA-N- Molecular formula
- C9H4F6O2
- Average molar mass
- 258.12 g/mol
- Monoisotopic mass
- 258.01154869
Names & identifiers
- Preferred name
- 3,5-Bis(trifluoromethyl)benzoic acid
- IUPAC
- 3,5-bis(trifluoromethyl)benzoic acid
- English name
- 3,5-Bis(trifluoromethyl)benzoic acid
- Molecular formula
- C9H4F6O2
- Molecular weight
- 258.12
Names & synonyms
3,5-Bis(trifluoromethyl)benzoic acid725-89-3BENZOIC ACID, 3,5-BIS(TRIFLUOROMETHYL)-3,5-di(Trifluoromethyl)benzoic acidEINECS 211-970-1Bis(3,5-trifluoromethyl)benzoic acidNSC 88282BRN 2058600NN52L84T3ANSC-882823,5-bis(trifluoromethyl) benzoic acidUNII-NN52L84T3A
Show more names
MBT-BOARARECHEM AL BO 0001TIMTEC-BB SBB0009633,5-Di-(Trifluoromethyl)Benzoi3,5-Bis(trifluoromethyl)benzoic3,5-bis(trifluoromethyl)-benzoicaci3, 5-Bis (trifluoromrthyl) benzoic acid
HVFQJWGYVXKLTE-UHFFFAOYSA-TORCETRAPIB METABOLITE M1DTXSID202228083,5-Di-(trifluoromethyl) benzoic acidRefChem:91384DTXCID10145299211-970-1HVFQJWGYVXKLTE-UHFFFAOYSA-N
Database identifiers
- CAS
725-89-3- PubChem CID
- 12889
- DTXSID
DTXSID20222808- ChEMBL
CHEMBL3728871- UNII
- NN52L84T3A
- EC Number
- 211-970-1
- Nikkaji
- J73.879D
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 273
Physicochemical properties
- Melting point
- 142 · 142-143 °C(lit.)
- Boiling point
- 223.9 · 223.9±40.0 °C(Predicted)
- Density
- 1 · 1,42 g/cm3
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO, Methanol
- form
- Solid
- pka
- 3.34 · 3.34±0.10(Predicted)
- color
- White to Off-White
- Water Solubility
- Slightly soluble in water.
- BRN
- 2058600 · 2058600
- InChI
- InChI=1S/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17)
- InChIKey
- HVFQJWGYVXKLTE-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
- CAS DataBase Reference
- 725 · 725-89-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 52 L84T3A · NN52L84T3A
- NIST Chemistry Reference
- 3 · 3,5-Bis(trifluoromethyl)benzoic acid(725-89-3)
- 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-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- RTECS
- 4448020 · DG4448020
- HazardClass
- IRRITANT
- HS Code
- 29163990 · 29163990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
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 77 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzoic acid, 3,5-bis(trifluoromethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- DG4448020
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3,5-Bis(trifluoromethyl)benzoic acid is a useful synthetic intermediate, and is a derivative of Benzoic acid (B203900). 3,5-Bis(trifluoromethyl)benzoic acid has also been identified as a major metabolite of a series of 3,5-bis(trifluoromethyl)benzyl ethers in vitro, and is hypothesized to result via oxidation of the benzylic position.
General Description3,5-Bis(trifluoromethyl)benzoic acid is a significant metabolite formed during metabolism of 3,5-bis(trifluoromethyl)benzyl ether via oxidation.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
66 records
Compound notes
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