4-(Trifluoroacetylamino)benzoic acid
Basic information
- CAS
404-26-2- Standard SMILES
O=C(O)c1ccc(NC(=O)C(F)(F)F)cc1- InChIKey
TZDURDLECJWHJD-UHFFFAOYSA-N- Molecular formula
- C9H6F3NO3
- Average molar mass
- 233.14 g/mol
- Monoisotopic mass
- 233.02997754
Names & identifiers
- Preferred name
- 4-(Trifluoroacetylamino)benzoic acid
- IUPAC
- 4-[(2,2,2-trifluoroacetyl)amino]benzoic acid
- English name
- CHEMBRDG-BB 5276151
- Molecular formula
- C9H6F3NO3
- Molecular weight
- 233.14
Names & synonyms
404-26-24-(Trifluoroacetylamino)benzoic AcidRefChem:2895014-[(trifluoroacetyl)amino]benzoic acid4-(2,2,2-Trifluoroacetamido)benzoic acid4-[(2,2,2-trifluoroacetyl)amino]benzoic acidMFCD004540554-(trifluoroacetamido)benzoic acidCHEMBRDG-BB 52761514-[(2,2,2-Trifluoroacetyl)amino]benzoic Acid; p-(Trifluoroacetamido)benzoic Acid; NSC 150503;NSC1505034-(2,2,2-Trifluoro-acetylamino)-benzoic acid
Show more names
NSC 150503Folic Acid Impurity 444-(2,2,2-trifluoroethanoylamino)benzoic acidBenzoic acid, 4-[(2,2,2-trifluoroacetyl)amino]-4-[(trifluoroethylacyl)amino]benzenemacetic acid
SCHEMBL434636CHEMBL130817DTXSID60302370p-(TrifluoroacetaMido)benzoic AcidALBB-005262p-(trifluoroacetylamino)benzoic acidSTK500605AKOS000299542
Database identifiers
- CAS
404-26-2- PubChem CID
- 289074
- DTXSID
DTXSID60302370- ChEMBL
CHEMBL130817- EC Number
- 188-602-0
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 282
Physicochemical properties
- Melting point
- 255 °C · >255°C (sublimed)
- storage temp.
- Refrigerator
- solubility
- Methanol
- form
- Solid
- color
- White
- Comptox DTXSID
- 60302370 · DTXSID60302370
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501
Chemistry & industry
Applications
UsesIntermediate in the production of Folic Acid
Related reactions
4 records
Compound notes
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