5-[2-(Trifluoromethyl)phenyl]furan-2-carboxylic acid
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Basic information
- CAS
92973-24-5- Standard SMILES
O=C(O)c1ccc(-c2ccccc2C(F)(F)F)o1- InChIKey
IJPNRBZMRINMMR-UHFFFAOYSA-N- Molecular formula
- C12H7F3O3
- Average molar mass
- 256.18 g/mol
- Monoisotopic mass
- 256.03472857
Names & identifiers
- Preferred name
- 5-[2-(Trifluoromethyl)phenyl]furan-2-carboxylic acid
- IUPAC
- 5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid
- English name
- 5-[2-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC
- Molecular formula
- C12H7F3O3
- Molecular weight
- 256.18
Names & synonyms
5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid5-[2-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC ACID5-(2-(trifluoromethyl)phenyl)furan-2-carboxylic acidDTXSID403494405-(2-(trifluoromethyl)phenyl)-2-furoic acidRefChem:529232DTXCID80300510624-828-292973-24-55-(2-Trifluoromethyl-phenyl)-furan-2-carboxylic acidMFCD02602847CHEMBL200377
Show more names
5-[2-(Trifluoromethyl)phenyl]-2-furoic acid 97%2-Furancarboxylic acid, 5-[2-(trifluoromethyl)phenyl]-
ZINC349812PD0370535-(2-trifluoromethylphenyl)furan-2-carboxylic acid5-[2-(Trifluoromethyl)phenyl]-2-furoic2evcSMR000011380D8ZEN9Y2GA5(2PHENYL)2FUROIC
Database identifiers
- CAS
92973-24-5- PubChem CID
- 647499
- DTXSID
DTXSID40349440- ChEMBL
CHEMBL200377- UNII
- D8ZEN9Y2GA
- EC Number
- 624-828-2
- Nikkaji
- J2.111.078G
Properties
Computed structural propertiesFilling in
- XLogP
- 3.4
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 316
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 163 · 163-167 °C(lit.)
- Boiling point
- 372.9 · 372.9±42.0 °C(Predicted)
- Density
- 1.395 · 1.395±0.06 g/cm3(Predicted)
- pka
- 2.98 · 2.98±0.10(Predicted)
- form
- solid
- InChI
- 1S/C12H7F3O3/c13-12(14,15)8-4-2-1-3-7(8)9-5-6-10(18-9)11(16)17/h1-6H,(H,16,17)
- InChIKey
- IJPNRBZMRINMMR-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc(o1)-c2ccccc2C(F)(F)F
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 25-36/37/38-43
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 26-36/37
- Storage Class
- 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
- target organs
- Respiratory system
- Hazard statements
- H301-H315-H317-H319-H335
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
Chemistry & industry
Applications
Uses5-[2-(Trifluoromethyl)phenyl]-2-furoic Acid is a chemical reagent used in the preparation of novel TRPV1 antagonists. Also used in the preparation of potent inhibitors of FeII and MnII E, coli Methionine Aminopeptidase as antibacterial agents.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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