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129833-31-4

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Basic Information
CAS No.: 129833-31-4
Name: 2-Iodo-3,4-dimethylbenzoic acid
Article Data: 3
Molecular Structure:
Molecular Structure of 129833-31-4 (2-Iodo-3,4-dimethylbenzoic acid)
Formula: C9H9IO2
Molecular Weight: 276.074
Synonyms: 2-Iodo-3,4-dimethylbenzoic acid;
Density: 1.763 g/cm3
Melting Point: 137-138 °C
Boiling Point: 350.2 °C at 760 mmHg
Flash Point: 165.6 °C
PSA: 37.30000
LogP: 2.60620
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Specification

The systematic name of 2-Iodo-3,4-dimethylbenzoic acid is 2-iodo-3,4-dimethylbenzoic acid. With the CAS registry number 129833-31-4, it is also named as Benzoic acid,2-iodo-3,4-dimethyl-. In addition, its molecular formula is C9H9IO2 and molecular weight is 276.07.

The other characteristics of 2-Iodo-3,4-dimethylbenzoic acid can be summarized as: (1)ACD/LogP: 3.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.75; (4)ACD/LogD (pH 7.4): -0.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.31; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 55.73 cm3; (15)Molar Volume: 156.5 cm3; (16)Polarizability: 22.09×10-24cm3; (17)Surface Tension: 51.9 dyne/cm; (18)Density: 1.763 g/cm3; (19)Flash Point: 165.6 °C; (20)Melting point: 137-138 °C; (21)Enthalpy of Vaporization: 62.77 kJ/mol; (22)Boiling Point: 350.2 °C at 760 mmHg; (23)Vapour Pressure: 1.66E-05 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Ic1c(ccc(c1C)C)C(=O)O
(2)InChI: InChI=1/C9H9IO2/c1-5-3-4-7(9(11)12)8(10)6(5)2/h3-4H,1-2H3,(H,11,12)
(3)InChIKey: IWMDAMFUDTUSOD-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C9H9IO2/c1-5-3-4-7(9(11)12)8(10)6(5)2/h3-4H,1-2H3,(H,11,12)
(5)Std. InChIKey: IWMDAMFUDTUSOD-UHFFFAOYSA-N