Basic information
- CAS
351-35-9- Standard SMILES
O=C(O)Cc1cccc(C(F)(F)F)c1- InChIKey
BLXXCCIBGGBDHI-UHFFFAOYSA-N- Molecular formula
- C9H7F3O2
- Average molar mass
- 204.15 g/mol
- Monoisotopic mass
- 204.03981412
Names & identifiers
- Preferred name
- 3-(Trifluoromethyl)benzeneacetic acid
- IUPAC
- 2-[3-(trifluoromethyl)phenyl]acetic acid
- English name
- m-(Trifluoromethyl)phenylacetic acid
- Molecular formula
- C9H7F3O2
- Molecular weight
- 204.15
Names & synonyms
351-35-9Benzeneacetic acid, 3-(trifluoromethyl)-[3-(trifluoromethyl)phenyl]acetic acidFL2Q5QY24R3-(Trifluoromethyl)benzeneacetic acid(alpha,alpha,alpha-Trifluoro-3-tolyl)acetic acidEINECS 206-511-7(alpha,alpha,alpha-Trifluoro-m-tolyl)acetic acid(.alpha.,.alpha.,.alpha.-Trifluoro-m-tolyl)acetic acid3-TRIFLUOROMETHYLBENZENEACETIC ACID(M-TRIFLUOROMETHYLPHENYL)ACETIC ACID3-(TRIFLUOROMETHYL)-BENZENEACETIC ACID
Show more names
2-(3-(TRIFLUOROMETTIMTEC-BB SBB000433RARECHEM AL BO 0127m-(Trifluoromethyl)pInter-trifluoroMethyl acid3-(TriflurorMethyl)benzylbroMide3-TRIFLUOROMETHYPHENYLACETIC ACID3-(Carboxymethyl)benzotrifluoride
ACETIC ACID, (.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-M-TOLYL)-(3-(Trifluoromethyl)phenyl)acetic acidRefChem:496371ACETIC ACID, (ALPHA,ALPHA,ALPHA-TRIFLUORO-M-TOLYL)-206-511-73-(Trifluoromethyl)phenylacetic acid2-[3-(trifluoromethyl)phenyl]acetic acid2-(3-(trifluoromethyl)phenyl)acetic acid
Database identifiers
- CAS
351-35-9- PubChem CID
- 67695
- DTXSID
DTXSID8059849- UNII
- FL2Q5QY24R
- EC Number
- 206-511-7
- Nikkaji
- J34E
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 213
Experimental & physicochemical properties
LogP2.62
Physicochemical properties
- Melting point
- 76 · 76-79 °C(lit.)
- Boiling point
- 238 C/775Torr · 238C/775Torr
- Density
- 1.357 · 1.357±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 4.14 · 4.14±0.10(Predicted)
- color
- White to Almost white
- BRN
- 2213223 · 2213223
- InChI
- InChI=1S/C9H7F3O2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
- InChIKey
- BLXXCCIBGGBDHI-UHFFFAOYSA-N
- SMILES
- C1(CC(O)=O)=CC=CC(C(F)(F)F)=C1
- CAS DataBase Reference
- 351 · 351-35-9(CAS DataBase Reference)
- FDA UNII
- 2 Q5QY24R · FL2Q5QY24R
- EPA Substance Registry System
- 3 · Benzeneacetic acid, 3-(trifluoromethyl)- (351-35-9)
- 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
- TSCA
- TSCA listed
- 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- 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
Uses & manufacturing
General Manufacturing InformationBenzeneacetic acid, 3-(trifluoromethyl)-: INACTIVE
Applications
Usesm-(Trifluoromethyl)phenylacetic acid is used as a reactant in a mechanistic study on ligand-accelerated C-H activation reactions.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Related reactions
101 records
Compound notes
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