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4142-98-7

Basic Information
CAS No.: 4142-98-7
Name: ETHYL 3,5-DIHYDROXYBENZOATE
Article Data: 37
Molecular Structure:
Molecular Structure of 4142-98-7 (ETHYL 3,5-DIHYDROXYBENZOATE)
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
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Specification

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.