7-HYDROXY-4-(TRIFLUOROMETHYL)COUMARIN

Iupac Name：7-hydroxy-4-(trifluoromethyl)chromen-2-one

Molecular Weight：230.14011

Modify Date.: 2022-10-25 19:22

Introduction: Suitable as pH-indicator. Trifluoromethylumbelliferone is a slightly longer wavelength analog of 4-methylcoumarin (4-MU) with a pKa that more closely matches physiological pH values. View more+

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1. Names and Identifiers

1.1 Name: 7-HYDROXY-4-(TRIFLUOROMETHYL)COUMARIN
1.2 Synonyms: 2H-1-Benzopyran-2-one, 7-hydroxy-4-(trifluoromethyl)- 4-(TRIFLUOROMETHYL)UMBELLIFERON 4-(TRIFLUOROMETHYL)UMBELLIFERONE 7-Hydroxy-4-(trifluoromethyl)-2H-1-benzopyran-2-one 7-HYDROXY-4-(TRIFLUOROMETHYL)-2H-CHROMEN-2-ONE 7-hydroxy-4-(trifluoromethyl)chromen-2-one 7-HYDROXY-4-(TRIFLUOROMETHYL)COUMARIN 7-HYDROXY-4-TRIFLUOROMETHYL-CHROMEN-2-ONE MFCD00037578 TFMU TIMTEC-BB SBB006559 TRIFLUOROMETHYLUMBELLIFERONE

1.3 CAS No.: 575-03-1

1.4 CID: 5375667

1.5 EINECS(EC#): 124-586-5

1.6 Molecular Formula: C10H5F3O3 (isomer)

1.7 Inchi: InChI=1S/C10H5F3O3/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4,14H

1.8 InChkey: CCKWMCUOHJAVOL-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC2=C(C=C1O)OC(=O)C=C2C(F)(F)F

1.10 Isomers Smiles: C1=CC2=C(C=C1O)OC(=O)C=C2C(F)(F)F

2. Properties

2.1 Density: 1.569

2.1 Melting point: 179-182℃

2.1 Boiling point: 311.4 °C at 760 mmHg

2.1 Refractive index: 1.546

2.1 Flash Point: 142.2 °C

2.1 Precise Quality: 230.01900

2.1 PSA: 50.44000

2.1 logP: 2.51740

2.1 Solubility: DMF: soluble

2.2 Λmax: 330nm(Toluene)(lit.)

2.3 Appearance: Pinkish beige crystal solid

2.4 Storage: Ambient temperatures.

2.5 Chemical Properties: Off-white to light yellow or pink powder

2.6 pKa: 7.23±0.20(Predicted)

2.7 Water Solubility: DMF: soluble

2.8 StorageTemp: Sealed in dry,Room Temperature

3. Use and Manufacturing

3.1 Usage: Suitable as pH-indicator. Trifluoromethylumbelliferone is a slightly longer wavelength analog of 4-methylcoumarin (4-MU) with a pKa that more closely matches physiological pH values.

4. Safety and Handling

4.1 Hazard Codes: T

4.1 Risk Statements: R25;R36/37/38

4.1 Safety Statements: S26;S45

4.1 Hazard Class: IRRITANT

4.1 RIDADR: UN 2811

4.1 WGK Germany: 3

4.1 Safety: Safty information about 7-Hydroxy-4-trifluoromethylcoumarin (CAS NO.575-03-1) is:
Hazard Codes: Xi;T
Risk Statements: 36/37/38-25
R36/37/38:Irritating to eyes, respiratory system and skin.
R25 :Toxic if swallowed.
Safety Statements: 26-36-45
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 2811 6.1/PG 3
WGK Germany 3
F: 8-10
Hazard Note: Irritant
HazardClass: IRRITANT

4.2 Specification: 7-Hydroxy-4-trifluoromethylcoumarin , its cas register number is 575-03-1. It also can be called 7,4-Hfc ; 2H-1-Benzopyran-2-one, 7-hydroxy-4-(trifluoromethyl)- .It is a off-white to light yellow or pink powder.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H300 Fatal if swallowed H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P405 Store locked up. P403+P233 Store in a well-ventilated place. Keep container tightly closed.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. Synthesis Route

575-03-1Total: 5 Synthesis Route

575-04-2 14 Suppliers

575-03-1 53 Suppliers

Literatures:
Acta Pharmacologica Sinica, , vol. 34, # 11 p. 1437 - 1448
Yield: null

220001-53-6 1 Suppliers

575-03-1 53 Suppliers

Literatures:
Xenobiotica, , vol. 30, # 10 p. 955 - 969
Yield: null

1407499-96-0

575-03-1 53 Suppliers

118290-05-4 9 Suppliers

Literatures:
Angewandte Chemie - International Edition, , vol. 51, # 37 p. 9344 - 9347 Angew. Chem., , vol. 124, # 37 p. 9478 - 9481,5
Yield: null

View all

7. Precursor and Product

precursor:

372-31-6

1407499-96-0

575-04-2

220001-53-6

108-46-3

70961-05-6

product :

575-04-2

220001-53-6

195210-09-4

8. Other Information

8.0 BRN: 210932

8.1 Chemical Properties: Off-white to light yellow or pink powder

8.2 Uses: Suitable as pH-indicator. Trifluoromethylumbelliferone is a slightly longer wavelength analog of 4-methylcoumarin (4-MU) with a pKa that more closely matches physiological pH values.

8.3 Uses: 7-Hydroxy-4-(trifluoromethyl)coumarin is an halogenated metabolite of Coumarin (C755380), an naturally occurring organic compound that exists in many plants. Coumarin is the precursor molecule in the synthesis of various synthetic anti-coagulant such as warfarin (W498500)/.

8.4 General Description: 7-Hydroxy-4-(trifluoromethyl)coumarin is a class of 7-hydroxycoumarin that is majorly used as laser dyes. It has a characterized emission spectra and may be used in excited state proton transfer (ESPT).

9. Computational chemical data

Molecular Weight: 230.14011g/mol
Molecular Formula: C₁₀H₅F₃O₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 230.01907850
Monoisotopic Mass: 230.01907850
Complexity: 335
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 46.5
Heavy Atom Count: 16
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBwMYAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGwAACAAADASAmBAwDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKGMRqCeiClwBUIuQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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2H-1-Benzopyran-2-one,7-hydroxy-4-(trifluoromethyl)-