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CAS No.: | 19225-02-6 |
---|---|
Name: | 7-HYDROXY-4-PROPYL-2H-CHROMEN-2-ONE |
Article Data: | 19 |
Molecular Structure: | |
Formula: | C12H12O3 |
Molecular Weight: | 204.225 |
Synonyms: | Coumarin,7-hydroxy-4-propyl- (8CI);7-Hydroxy-4-propylcoumarin; |
Density: | 1.218 g/cm3 |
Melting Point: | 135-137 °C |
Boiling Point: | 390.9 °C at 760 mmHg |
Flash Point: | 173.7 °C |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 50.44000 |
LogP: | 2.45110 |
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The 2H-1-Benzopyran-2-one,7-hydroxy-4-propyl-, with the CAS registry number 19225-02-6, is also known as 7-Hydroxy-4-propylcoumarin. This chemical's molecular formula is C12H12O3 and molecular weight is 204.22. What's more, its IUPAC name is 7-Hydroxy-4-propylchromen-2-one.
Physical properties about 2H-1-Benzopyran-2-one,7-hydroxy-4-propyl-: (1)ACD/LogP: 3.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.43; (4)ACD/LogD (pH 7.4): 3.33; (5)ACD/BCF (pH 5.5): 236.56; (6)ACD/BCF (pH 7.4): 188.16; (7)ACD/KOC (pH 5.5): 1739.67; (8)ACD/KOC (pH 7.4): 1383.75; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 55.6 cm3; (15)Molar Volume: 167.5 cm3; (16)Surface Tension: 46.3 dyne/cm; (17)Density: 1.218 g/cm3; (18)Flash Point: 173.7 °C; (19)Enthalpy of Vaporization: 66.55 kJ/mol; (20)Boiling Point: 390.9 °C at 760 mmHg; (21)Vapour Pressure: 1.14E-06 mmHg at 25 °C; (22)Melting point: 135-137 °C.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C/2Oc1cc(O)ccc1\C(=C\2)CCC
(2) InChI: InChI=1/C12H12O3/c1-2-3-8-6-12(14)15-11-7-9(13)4-5-10(8)11/h4-7,13H,2-3H2,1H3
(3) InChIKey: GQJVOVBBBZRUBH-UHFFFAOYAB
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | > 3200mg/kg (3200mg/kg) | Medicina et Pharmacologia Experimentalis. Vol. 17, Pg. 497, 1967. Link to PubMed |