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575-03-1 molecular structure
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7-hydroxy-4-(trifluoromethyl)-2H-chromen-2-one

ChemBase ID: 10278
Molecular Formular: C10H5F3O3
Molecular Mass: 230.1401096
Monoisotopic Mass: 230.01907868
SMILES and InChIs

SMILES:
c1c(cc2c(c1)c(cc(=O)o2)C(F)(F)F)O
Canonical SMILES:
Oc1ccc2c(c1)oc(=O)cc2C(F)(F)F
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

Cite this record

CBID:10278 http://www.chembase.cn/molecule-10278.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-hydroxy-4-(trifluoromethyl)-2H-chromen-2-one
IUPAC Traditional name
7-hydroxy-4-(trifluoromethyl)chromen-2-one
Synonyms
4-(Trifluoromethyl)umbelliferone
4-(Trifluoromethyl)umbelliferone
7-Hydroxy-4-(trifluoromethyl)coumarin
7-Hydroxy-4-(trifluoromethyl)coumarin
7-Hydroxy-4-(trifluoromethyl)coumarin 97%
7-hydroxy-4-(trifluoromethyl)-2H-chromen-2-one
7-羟基-4-(三氟甲基)香豆素
4-(三氟甲基)伞形酮
4-(三氟甲基)伞形酮
7-羟基-4-三氟甲基香豆素
CAS Number
575-03-1
MDL Number
MFCD00037578
Beilstein Number
210932
PubChem SID
24889576
160973585
24862915
PubChem CID
5375667

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.459958  H Acceptors
H Donor LogD (pH = 5.5) 2.1389112 
LogD (pH = 7.4) 1.8740363  Log P 2.143616 
Molar Refractivity 48.744 cm3 Polarizability 17.67174 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
alcohols: soluble expand Show data source
DMF: soluble expand Show data source
DMSO: soluble expand Show data source
Melting Point
178-180 °C(lit.) expand Show data source
178-180°C expand Show data source
178-180°C expand Show data source
185-188°C expand Show data source
pKa
7.26 expand Show data source
Fluorescence
λex 355 nm; λem 498 nm in 0.1 M citrate pH 3.0 expand Show data source
λex 385 nm; λem 502 nm in methanol expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P264-P301 + P310-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
≥98.0% (TLC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
for fluorescence expand Show data source
Empirical Formula (Hill Notation)
C10H5F3O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 368512 external link
Packaging
1 g in glass bottle
250 mg in glass bottle
Sigma Aldrich - 91881 external link
Application
suitable as pH-indicator

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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