Products Categories
CAS No.: | 4142-98-7 |
---|---|
Name: | ETHYL 3,5-DIHYDROXYBENZOATE |
Article Data: | 37 |
Molecular Structure: | |
Formula: | C18H22O9 |
Molecular Weight: | 182.176 |
Synonyms: | a-Resorcylic acid, ethyl ester(6CI,7CI,8CI);Ethyl 3,5-dihydroxybenzoate; |
Density: | 1.294g/cm3 |
Melting Point: | 127-130 °C(lit.) |
Boiling Point: | 356.2 °C at 760 mmHg |
Flash Point: | 146.1 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22-36/37/38 |
Safety: | 26-36 |
PSA: | 66.76000 |
LogP: | 1.27450 |
What can I do for you?
Get Best Price
The Benzoic acid,3,5-dihydroxy-, ethyl ester, with the CAS registry number 4142-98-7, is also known as alpha-Resorcylic acid, ethyl ester, hemihydrate. This chemical's molecular formula is C18H22O9 and molecular weight is 382.36188. Its IUPAC name is called ethyl 3,5-dihydroxybenzoate hydrate.
Physical properties of Benzoic acid,3,5-dihydroxy-, ethyl ester: (1)ACD/LogP: 2.13; (2)ACD/LogD (pH 5.5): 2.13; (3)ACD/LogD (pH 7.4): 2.11; (4)ACD/BCF (pH 5.5): 24.5; (5)ACD/BCF (pH 7.4): 23.3; (6)ACD/KOC (pH 5.5): 343.5; (7)ACD/KOC (pH 7.4): 326.62; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Flash Point: 146.1 °C; (12)Enthalpy of Vaporization: 62.52 kJ/mol; (13)Boiling Point: 356.2 °C at 760 mmHg; (14)Vapour Pressure: 1.44E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C1=CC(=CC(=C1)O)O.CCOC(=O)C1=CC(=CC(=C1)O)O.O
(2)InChI: InChI=1S/2C9H10O4.H2O/c2*1-2-13-9(12)6-3-7(10)5-8(11)4-6;/h2*3-5,10-11H,2H2,1H3;1H2
(3)InChIKey: RHCLZNHHTZOSCV-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 1250mg/kg (1250mg/kg) | Journal of the American Chemical Society. Vol. 61, Pg. 531, 1939. |