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3535-30-6

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Basic Information
CAS No.: 3535-30-6
Name: 4-ETHOXY-3-METHOXY-BENZOIC ACID
Article Data: 36
Molecular Structure:
Molecular Structure of 3535-30-6 (4-ETHOXY-3-METHOXY-BENZOIC ACID)
Formula: C10H12O4
Molecular Weight: 196.203
Synonyms: 4-Ethoxy-3-methoxybenzoic acid;NSC 243739;Vanillic acid ethyl ether;4-Ethoxy-m-anisic acid;
EINECS: 222-567-5
Density: 1.178 g/cm3
Boiling Point: 316.4 °C at 760 mmHg
Flash Point: 123 °C
PSA: 55.76000
LogP: 1.79210
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Specification

The Benzoic acid,4-ethoxy-3-methoxy-, with the CAS registry number 3535-30-6, is also known as 4-Ethoxy-m-anisic acid. This chemical's molecular formula is C10H12O4 and molecular weight is 196.2. What's more, its systematic name is 4-Ethoxy-3-methoxybenzoic acid and its EINECS number is 222-567-5.

Physical properties of Benzoic acid,4-ethoxy-3-methoxy- are: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/LogD (pH 7.4): -0.26; (5)ACD/BCF (pH 5.5): 3.41; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 39.31; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 51.17 cm3; (15)Molar Volume: 166.4 cm3; (16)Polarizability: 20.28×10-24 cm3; (17)Surface Tension: 41.4 dyne/cm; (18)Density: 1.178 g/cm3; (19)Flash Point: 123 °C; (20)Enthalpy of Vaporization: 58.88 kJ/mol; (21)Boiling Point: 316.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000173 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC1=C(C=C(C=C1)C(=O)O)OC
(2)InChI: InChI=1S/C10H12O4/c1-3-14-8-5-4-7(10(11)12)6-9(8)13-2/h4-6H,3H2,1-2H3,(H,11,12)
(3)InChIKey: LBYKODYNFRCBIR-UHFFFAOYSA-N