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Benzoic acid,2-hydroxy-5-methoxy-, ethyl ester

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Name

Benzoic acid,2-hydroxy-5-methoxy-, ethyl ester

EINECS 245-214-7
CAS No. 22775-40-2 Density 1.18 g/cm3
PSA 55.76000 LogP 1.57750
Solubility N/A Melting Point N/A
Formula C10H12O4 Boiling Point 295.5 °C at 760 mmHg
Molecular Weight 196.203 Flash Point 112.9 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 22775-40-2 (2-HYDROXY-5-METHOXY-BENZOIC ACID ETHYL ESTER) Hazard Symbols N/A
Synonyms

m-Anisic acid, 6-hydroxy-, ethyl ester (8CI);

Article Data 14

Benzoic acid,2-hydroxy-5-methoxy-, ethyl ester Specification

The Benzoic acid,2-hydroxy-5-methoxy-, ethyl ester, with the CAS registry number of 22775-40-2, is also known as m-Anisic acid, 6-hydroxy-, ethyl ester (8CI). It belongs to the product category of Aromatic Esters. Its EINECS registry number is 245-214-7. This chemical's molecular formula is C10H12O4 and molecular weight is 196.2. What's more, its IUPAC name is Ethyl 2-hydroxy-5-methoxybenzoate. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties about the Benzoic acid,2-hydroxy-5-methoxy- are: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.56; (4)ACD/LogD (pH 7.4): 2.56; (5)ACD/BCF (pH 5.5): 52.35; (6)ACD/BCF (pH 7.4): 52.3; (7)ACD/KOC (pH 5.5): 591.58; (8)ACD/KOC (pH 7.4): 591.01; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 51.21 cm3; (15)Molar Volume: 166.2 cm3; (16)Surface Tension: 42.1 dyne/cm; (17)Density: 1.18 g/cm3; (18)Flash Point: 112.9 °C; (19)Enthalpy of Vaporization: 55.66 kJ/mol; (20)Boiling Point: 295.5 °C at 760 mmHg; (21)Vapour Pressure: 0.000864 mmHg at 25 °C.

Uses: it is used to produce other chemicals. For example, it is used to produce Methoxy-4 (carbethoxy-2 phenoxy)-acetate de methyle. This reaction needs reagent K2CO3. Meanwhile, it needs solvent Acetone. The reaction time is 8 h. The yield is about 89 %.



You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1cc(OC)ccc1O
(2) InChI: InChI=1/C10H12O4/c1-3-14-10(12)8-6-7(13-2)4-5-9(8)11/h4-6,11H,3H2,1-2H3
(3) InChIKey: QFDVMOCQOGCDKA-UHFFFAOYAV

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 parenteral 1500mg/kg (1500mg/kg)   Chimica Therapeutica. Vol. 4, Pg. 453, 1969.

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