7-amino-4-(trifluoromethyl)-2H-chromen-2-one

• ChemBase ID: 6607
• Molecular Formular: C10H6F3NO2
• Molecular Mass: 229.1553496
• Monoisotopic Mass: 229.0350631
• SMILES: o1c(=O)cc(c2c1cc(cc2)N)C(F)(F)F
• Canonical SMILES: Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• InChI: InChI=1S/C10H6F3NO2/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4H,14H2
• InChIKey: JBNOVHJXQSHGRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-(trifluoromethyl)-2H-chromen-2-one
• IUPAC Traditional name: coumarin 151
• Synonyms: 7-Amino-4-(trifluoromethyl)coumarin; Coumarin 151; 7-Amino-4-(trifluoromethyl)coumarin; 7-amino-4-(trifluoromethyl)-2H-chromen-2-one; 7-Amino-4-(trifluoromethyl)coumarin 99%; 香豆素 151; 7-氨基-4-三氟甲基香豆素

Database IDs

• CAS Number: 53518-15-3
• EC Number: 258-599-1
• MDL Number: MFCD00006858
• Beilstein Number: 4456797
• PubChem SID: 24846357; 24854960; 160969914
• PubChem CID: 100641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6177311
• LogD (pH = 7.4): 1.6182487
• Log P: 1.6182554
• Molar Refractivity: 51.4635 cm^3
• Polarizability: 18.135283 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-224°C; 221-222 °C(lit.); 222-223 °C; 222-223°C
• Absorption Wavelength: λmax 207 nm

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC); ≥99%; 99%; TECH
• Grade: for fluorescence; purum
• Empirical Formula (Hill Notation): C10H6F3NO2

DETAILS

Apollo Scientific Ltd - PC1100CF

Useful intermediate for the synthesis of substrates used in fluorometric assay of proteolytic enzymes; Anal. Biochem.,70,258 (1976)

Sigma Aldrich - 248924

Application
Suitable as laser dye
Packaging
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 09580

Other Notes
Synthesis of substrates for the fluorometric assay of proteolytic enzymes in biological fluids1

REFERENCES

• Used in synthesis of substrates for fluorometric assay of proteolytic enzymes: Anal. Biochem ., 70, 258 (1976).