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2206-43-1

Basic Information
CAS No.: 2206-43-1
Name: 1,3-Benzenedicarboxylic acid, 4-methoxy-
Molecular Structure:
Molecular Structure of 2206-43-1 (1,3-Benzenedicarboxylic acid, 4-methoxy-)
Formula: C9H8O5
Molecular Weight: 196.16
Synonyms: Isophthalicacid, 4-methoxy- (6CI,7CI,8CI);2-Methoxy-1,5-benzenedicarboxylic acid;4-Methoxy-1,3-benzenedicarboxylic acid;NSC 20694;
EINECS: 218-618-6
Density: 1.416 g/cm3
Melting Point: 275-280 °C(lit.)
Boiling Point: 407.807 °C at 760 mmHg
Flash Point: 169.055 °C
Solubility:
Appearance:
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 83.83000
LogP: 1.09160
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Specification

The 4-Methoxyisophthalic acid, with the CAS registry number 2206-43-1, is also known as 4-Methoxybenzene-1,3-dicarboxylic acid. It belongs to the product categories of Phthalic Acids, Esters and Derivatives; Organic acids; API intermediates; C9; Carbonyl Compounds; Carboxylic Acids; Building Blocks; Chemical Synthesis; Organic Building Blocks. Its EINECS number is 218-618-6. This chemical's molecular formula is C9H8O5 and molecular weight is 196.16. What's more, its systematic name is 4-Methoxyisophthalic acid. This chemical is used as pharmaceutical intermediates

Physical properties of 4-Methoxyisophthalic acid are: (1)ACD/LogP: 0.819; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.92; (4)ACD/LogD (pH 7.4): -3.32; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 83.83 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 46.791 cm3; (15)Molar Volume: 138.495 cm3; (16)Polarizability: 18.55×10-24cm3; (17)Surface Tension: 61.7 dyne/cm; (18)Density: 1.416 g/cm3; (19)Flash Point: 169.055 °C; (20)Enthalpy of Vaporization: 69.566 kJ/mol; (21)Boiling Point: 407.807 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccc(OC)c(C(=O)O)c1
(2)Std. InChI: InChI=1S/C9H8O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
(3)Std. InChIKey: JIICYHFLIOGGHE-UHFFFAOYSA-N