2-Methyl-4-(trifluoromethoxy)benzoic acid
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Basic information
- CAS
261951-91-1- Standard SMILES
Cc1cc(OC(F)(F)F)ccc1C(=O)O- InChIKey
GINWJGHZNRKJEK-UHFFFAOYSA-N- Molecular formula
- C9H7F3O3
- Average molar mass
- 220.14 g/mol
- Monoisotopic mass
- 220.03472874
Names & identifiers
- Preferred name
- 2-Methyl-4-(trifluoromethoxy)benzoic acid
- IUPAC
- 2-methyl-4-(trifluoromethoxy)benzoic acid
- English name
- 2-Methyl-4-(trifluoromethoxy)benzoic acid
- Molecular formula
- C9H7F3O3
- Molecular weight
- 220.15
Names & synonyms
2-methyl-4-(trifluoromethoxy)benzoic Acid261951-91-1DTXSID00379586RefChem:88126DTXCID00330612873-340-8MFCD01631542Benzoic acid, 2-methyl-4-(trifluoromethoxy)-2-Carboxy-5-(trifluoromethoxy)toluene, 4-(Trifluoromethoxy)-o-toluic acidSCHEMBL966871RARECHEM AL BO 2137LKA95191
Show more names
SBB052682AKOS022171707PS-78722-methyl-4-(trifluoromethoxy)benzoicAcid2-methyl-4-trifluoromethoxy-benzoic acidSY227914DB-3561852-Methyl-4-(trifluoromethoxy)benzoicacid97%
Database identifiers
- CAS
261951-91-1- PubChem CID
- 2775554
- DTXSID
DTXSID00379586- EC Number
- 873-340-8
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 239
Physicochemical properties
- Boiling point
- 250.7 · 250.7±35.0 °C(Predicted)
- Density
- 1.387 · 1.387±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 3.46 · 3.46±0.25(Predicted)
- Appearance
- Off-white to light brown Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P271-P280
- Hazard Codes
- Xi
- Hazard Note
- Irritant
- HS Code
- 2918999090 · 2918999090
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
H302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- hs_code
- 2918999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
4 records
Compound notes
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