Basic information
- Name:
Benzoic acid,5-iodo-2-methyl-
- Superlist Name:
- 5-Iodo-2-methylbenzoic acid
- CAS No.:
54811-38-0
- Molecular Structure:
- Formula:
- C8H7IO2
- Molecular Weight:
- 262.05
- Synonyms:
- 2-Methyl-5-iodobenzoicacid;
- Density:
- 1.867 g/cm3
- Boiling Point:
- 339.6 °C at 760 mmHg
- Flash Point:
- 159.2 °C
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Specification
The IUPAC name of 5-Iodo-2-methylbenzoic acid is 5-iodo-2-methylbenzoic acid. With the CAS registry number 54811-38-0, it is also named as Benzoic acid, 5-iodo-2-methyl-. The product's categories are Benzoic Acid Derivative; Acids & Esters; Iodine Compounds. In addition, its molecular formula is C8H7IO2 and molecular weight is 262.05.
The other characteristics of 5-Iodo-2-methylbenzoic acid can be summarized as: (1)ACD/LogP: 3.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.61; (4)ACD/LogD (pH 7.4): 0.49; (5)ACD/BCF (pH 5.5): 3.35; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.03; (8)ACD/KOC (pH 7.4): 1.74; (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: 1.645; (14)Molar Refractivity: 50.91 cm3; (15)Molar Volume: 140.3 cm3; (16)Polarizability: 20.18 ×10-24cm3; (17)Surface Tension: 55.3 dyne/cm; (18)Density: 1.867 g/cm3; (19)Flash Point: 159.2 °C; (20)Enthalpy of Vaporization: 61.54 kJ/mol; (21)Boiling Point: 339.6 °C at 760 mmHg; (22)Vapour Pressure: 3.53E-05 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Ic1cc(C(=O)O)c(cc1)C
(2)InChI: InChI=1/C8H7IO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
(3)InChIKey: WUBHOZQZSHGUFI-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C8H7IO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
(5)Std. InChIKey: WUBHOZQZSHGUFI-UHFFFAOYSA-N
