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Chemical Product CAS:328-90-54-Trifluoromethylsalicylic acid

CAS:328-90-5
4-Trifluoromethylsalicylic acid

  • CAS No:

    328-90-5
  • Name:

    4-Trifluoromethylsalicylic acid
  • Molecular Formula:

    C8H5F3O3
  • Molecular Weight:

    206.12
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4-Trifluoromethylsalicylic acid ( CASNO:328-90-5 )

Identification and Related Records
Name:
4-Trifluoromethylsalicylic acid
CAS Registry number:
328-90-5
Iupac name:
2-hydroxy-4-(trifluoromethyl)benzoic acid
Synonyms:
2,4-Cresoticacid, a,a,a-trifluoro- (6CI,7CI,8CI)
2-Hydroxy-4-(trifluoromethyl)benzoic acid
4-(Trifluoromethyl)salicylic acid
4-Trifluoromethyl-2-hydroxybenzoic acid
4-Trifluoromethyl salicylic acid
Benzoic acid,2-hydroxy-4-(trifluoromethyl)-
Molecular Formula:
C8H5F3O3
Molecular Weight:
206.12
Inchi:
InChI=1/C8H5F3O3/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3,12H,(H,13,14)
Canonical SMILES:
C1=CC(=C(C=C1C(F)(F)F)O)C(=O)O
Chemical and Physical Properties
Density:
1.539 g/cm3
Melting Point:
178 °C
Boiling Point:
286.4 oCat 760 mmHg
Refractive Index:
1.509
Flash Point:
127 oC
Computed Properties:
Molecular Weight:206.11871 [g/mol]
Molecular Formula:C8H5F3O3
XLogP3:3.5
H-Bond Donor:2
H-Bond Acceptor:6
Rotatable Bond Count:1
Tautomer Count:4
Exact Mass:206.019079
MonoIsotopic Mass:206.019079
Topological Polar Surface Area:57.5
Heavy Atom Count:14
Formal Charge:0
Complexity:226
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Ring Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:1
Safety and Handling
Hazard Codes:
Xi: Irritant;
Risk Statements:
R36/37/38
Safety Statements:
26-36/37/39
HazardClass:
IRRITANT
Hazard Note:
Irritant
Safety:
Hazard Codes:?IrritantXi
Risk Statements: 36/37/38?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
Hazard Note: Irritant
HazardClass: IRRITANT
Specification:
?4-Trifluoromethylsalicylic acid (CAS NO.328-90-5) is also named?as?2-Hydroxy-4-(trifluoromethyl)benzoic acid?; benzoic acid, 2-hydroxy-4-(trifluoromethyl)- ; 2-Hydroxy-4-trifluoromethylbenzoic acid ; 4-(Trifluoromethyl)salicylic Acid ; 4-Tfmsa ; 4-Trifluoromethyl salicylic acid .
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