CAS 453565-91-8 3-Cyano-5-(trifluoromethoxy)benzoic acid (HCID 21942532)

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Basic information

CAS: 453565-91-8
Standard SMILES: N#Cc1cc(OC(F)(F)F)cc(C(=O)O)c1
InChIKey: LPTVJUYLMCVVAO-UHFFFAOYSA-N
Molecular formula: C9H4F3NO3
Average molar mass: 231.13 g/mol

Names & identifiers

Preferred name: 3-Cyano-5-(trifluoromethoxy)benzoic acid
IUPAC: 3-cyano-5-(trifluoromethoxy)benzoic acid
English name: Benzoic acid, 3-cyano-5-(trifluoromethoxy)-
Molecular formula: C9H4F3NO3
Molecular weight: 231.13

Names & synonyms

3-cyano-5-(trifluoromethoxy)benzoic acid453565-91-8MFCD287821023-cyano-5-(trifluoromethoxy)benzoicacid3-cyano-5-trifluoromethoxybenzoic acidSCHEMBL9329543-Cyano-5-trifluoromethyloxybenzoic acidBS-44633SY269890DB-105518CS-0161080F690449

Show more names

Benzoic acid, 3-cyano-5-(trifluoromethoxy)-

Database identifiers

CAS: 453565-91-8
PubChem CID: 21942532
EC Number: 876-239-7

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 70.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 320

Physicochemical properties

Boiling point: 298.5 · 298.5±40.0 °C(Predicted)
Density: 1.54 · 1.54±0.1 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 3.26 · 3.26±0.10(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338