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3535-33-9

Basic Information
CAS No.: 3535-33-9
Name: 4-ISOPROPOXY-3-METHOXY-BENZOIC ACID
Article Data: 6
Molecular Structure:
Molecular Structure of 3535-33-9 (4-ISOPROPOXY-3-METHOXY-BENZOIC ACID)
Formula: C11H14O4
Molecular Weight: 210.23
Synonyms: Benzoicacid, 4-isopropoxy-3-methoxy- (7CI,8CI);4-Isopropoxy-3-methoxybenzoic acid;Vanillic acid isopropyl ether;3-Methoxy-4-(propan-2-yloxy)benzoic acid;
Density: 1.146 g/cm3
Boiling Point: 323.3 ºC at 760 mmHg
Flash Point: 122.2 ºC
PSA: 55.76000
LogP: 2.18060
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Specification

The Benzoic acid,3-methoxy-4-(1-methylethoxy)-, with the CAS registry number 3535-33-9, is also known as 4-Isopropoxy-3-methoxybenzoic acid. This chemical's molecular formula is C11H14O4 and molecular weight is 210.23. What's more, its systematic name is 3-Methoxy-4-(propan-2-yloxy)benzoic acid.

Physical properties of Benzoic acid,3-methoxy-4-(1-methylethoxy)- are: (1)ACD/LogP: 2.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.86; (4)ACD/LogD (pH 7.4): 0.18; (5)ACD/BCF (pH 5.5): 8.75; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 84.91; (8)ACD/KOC (pH 7.4): 1.79; (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: 1.52; (14)Molar Refractivity: 55.76 cm3; (15)Molar Volume: 183.3 cm3; (16)Polarizability: 22.1×10-24 cm3; (17)Surface Tension: 39.5 dyne/cm; (18)Density: 1.146 g/cm3; (19)Flash Point: 122.2 °C; (20)Enthalpy of Vaporization: 59.67 kJ/mol; (21)Boiling Point: 323.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000109 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)OC1=C(C=C(C=C1)C(=O)O)OC
(2)InChI: InChI=1S/C11H14O4/c1-7(2)15-9-5-4-8(11(12)13)6-10(9)14-3/h4-7H,1-3H3,(H,12,13)
(3)InChIKey: JIDRJYBQEIPGRF-UHFFFAOYSA-N