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| CAS No.: | 52107-87-6 |
|---|---|
| Name: | 4-IODO-3-METHYLBENZOIC ACID |
| Molecular Structure: | |
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| Formula: | C8H7IO2 |
| Molecular Weight: | 262.047 |
| Synonyms: | 3-Methyl-4-iodobenzoicacid; |
| Density: | 1.868 g/cm3 |
| Melting Point: | 223-225 °C |
| Boiling Point: | 327.7 °C at 760 mmHg |
| Flash Point: | 152 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 37.30000 |
| LogP: | 2.29780 |
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Specification
The Benzoic acid,4-iodo-3-methyl-, with CAS registry number 52107-87-6, belongs to the following product categories: (1)Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; (2)Benzoic acid; (3)Acids & Esters; (4)Iodine Compounds. It has the systematic name of 4-iodo-3-methylbenzoic acid. And the chemical formula of this chemical is C8H7IO2.
Physical properties of Benzoic acid,4-iodo-3-methyl-: (1)ACD/LogP: 3.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 0.56; (5)ACD/BCF (pH 5.5): 9.95; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 71.34; (8)ACD/KOC (pH 7.4): 2.23; (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: 152 °C; (20)Enthalpy of Vaporization: 60.17 kJ/mol; (21)Boiling Point: 327.7 °C at 760 mmHg; (22)Vapour Pressure: 8.05E-05 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The Benzoic acid,4-iodo-3-methyl- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Ic1ccc(C(=O)O)cc1C
(2)InChI: InChI=1/C8H7IO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)
(3)InChIKey: DKMIWBBIVNNAMG-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C8H7IO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)
(5)Std. InChIKey: DKMIWBBIVNNAMG-UHFFFAOYSA-N