CAS No.22775-40-2,2-HYDROXY-5-METHOXY-BENZOIC ACID ETHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	22775-40-2
Name:	2-HYDROXY-5-METHOXY-BENZOIC ACID ETHYL ESTER
Article Data:	14

Formula:	C₁₀H₁₂O₄
Molecular Weight:	196.203
Synonyms:	m-Anisic acid, 6-hydroxy-, ethyl ester (8CI);
EINECS:	245-214-7
Density:	1.18 g/cm³
Boiling Point:	295.5 °C at 760 mmHg
Flash Point:	112.9 °C
PSA:	55.76000
LogP:	1.57750

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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.