Basic information
- Standard SMILES
O=c1cc(C(F)(F)F)c2ccc(O)cc2o1- InChIKey
CCKWMCUOHJAVOL-UHFFFAOYSA-N- Molecular formula
- C10H5F3O3
- Average molar mass
- 230.14 g/mol
- Monoisotopic mass
- 230.01907868
Overview
structure given in first source
Names & identifiers
- Preferred name
- 7-Hydroxy-4-trifluoromethylcoumarin
- IUPAC
- 7-hydroxy-4-(trifluoromethyl)chromen-2-one
- English name
- 7-HYDROXY-4-(TRIFLUOROMETHYL)COUMARIN
- Molecular formula
- C10H5F3O3
- Molecular weight
- 230.14
Names & synonyms
575-03-17-Hydroxy-4-trifluoromethylcoumarin7-hydroxy-4-(trifluoromethyl)chromen-2-one7,4-HfcDTXSID80206109RefChem:546573DTXCID301286007-Hydroxy-4-(trifluoromethyl)coumarin7-Hydroxy-4-(trifluoromethyl)-2H-chromen-2-oneMFCD000375784-(Trifluoromethyl)umbelliferoneC10H5F3O3
Show more names
TFMUBUTTPARK 20\02-70TFMU, Coumarin 174TIMTEC-BB SBB006559Acenocoumarol Impurity 51TRIFLUOROMETHYLUMBELLIFERONE4-(TRIFLUOROMETHYL)UMBELLIFERONBETA-TRIFLUOROMETHYLUMBELLIFERONE
7-Hydroxy-4-(trifluoromethyl)-2H-1-benzopyran-2-oneSCHEMBL3075082H-1-Benzopyran-2-one, 7-hydroxy-4-(trifluoromethyl)-CHEMBL1046794-trifluoromethyl-7-hydroxycoumarinBBL010638AKOS001044552NSC-138174
Database identifiers
- CAS
575-03-1- PubChem CID
- 5375667
- DTXSID
DTXSID80206109- ChEMBL
CHEMBL104679- EC Number
- 624-706-9
- Nikkaji
- J655.930A
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 335
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 178 · 178-180 °C (lit.)
- Boiling point
- 311.4 · 311.4±42.0 °C(Predicted)
- Density
- 1.4435 · 1.4435 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMF: soluble
- form
- powder to crystal
- pka
- 7.23 · 7.23±0.20(Predicted)
- color
- White to Light yellow to Light orange
- λmax
- 330 nm · 330nm(Toluene)(lit.)
- BRN
- 210932 · 210932
- 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
- InChIKey
- CCKWMCUOHJAVOL-UHFFFAOYSA-N
- SMILES
- C1(=O)OC2=CC(O)=CC=C2C(C(F)(F)F)=C1
- CAS DataBase Reference
- 575 · 575-03-1(CAS DataBase Reference)
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 300 · H300-H315-H319-H335
- Precautionary statements
- 301 · P301+P310+P330-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- Hazard Codes
- Xi,T
- Risk Statements
- 36 · 36/37/38-25
- Safety Statements
- 26 · 26-36-45
- RIDADR
- 2811 · UN 2811 6.1/PG 3
- WGK Germany
- 3 · 3
- F
- 8 · 8-10
- HazardClass
- IRRITANT
- HS Code
- 29322090 · 29322090
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 2 OralEye · Acute Tox. 2 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H300 (91.9%): Fatal if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 74 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 2 (91.9%)
Safety data
- F
- 8-10
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29322090
- risk_code
- 36/37/38-25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi,T
- safety_code
- 26-36-45
- hazard_class
- IRRITANT
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- target organs
- Respiratory system
- Hazard statements
- H300-H315-H319-H335
- Hazard Classifications
- Acute Tox. 2 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P301+P310+P330-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Metabolism/Metabolites
7-Hydroxy-4-trifluoromethylcourmarin is a known human metabolite of 7-Ethoxy-4-trifluoromethylcoumarin, 7-methoxy-4-trifluoromethylcoumarin, 7-benzyloxy-4-trifluoromethylcoumarin, zinc02949712, and 4-(trifluoromethyl)-7-[2,5-bis(trifluoromethyl)benzyloxy]coumarin.
Applications
Description7-Hydroxy-4-(trifluoromethyl)coumarin can be used as a reference standard for fluorescent pH indicator.
UsesSuitable 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.
Uses7-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)/.
General Description7-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).
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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