Benzoic acid,3,5-dihydroxy-, ethyl ester supplier

Name
ETHYL 3,5-DIHYDROXYBENZOATE
EINECS
CAS No. 4142-98-7
Article Data37
CAS DataBase
Density 1.294g/cm³
Solubility
Melting Point 127-130 °C(lit.)
Formula C₁₈H₂₂O₉
Boiling Point 356.2 °C at 760 mmHg
Molecular Weight 182.176
Flash Point 146.1 °C
Transport Information
Appearance
Safety 26-36
Risk Codes 22-36/37/38
Molecular Structure
Hazard Symbols Xn
Synonyms a-Resorcylic acid, ethyl ester(6CI,7CI,8CI);Ethyl 3,5-dihydroxybenzoate;
PSA 66.76000
LogP 1.27450

Benzoic acid,3,5-dihydroxy-, ethyl ester 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.

Product Name

ETHYL 3,5-DIHYDROXYBENZOATE

Benzoic acid,3,5-dihydroxy-, ethyl ester Specification

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