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| CAS No.: | 618-91-7 |
|---|---|
| Name: | Methyl 3-iodobenzoate |
| Molecular Structure: | |
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| Formula: | C8H7IO2 |
| Molecular Weight: | 262.047 |
| Synonyms: | Benzoicacid, m-iodo-, methyl ester (6CI,7CI,8CI);3-(Methoxycarbonyl)iodobenzene;Methyl m-iodobenzoate;NSC 34639;m-Iodobenzoic acidmethyl ester; |
| EINECS: | 210-570-4 |
| Density: | 1.753 g/cm3 |
| Melting Point: | 54-57 °C |
| Boiling Point: | 284.4 °C at 760 mmHg |
| Flash Point: | 125.8 °C |
| Appearance: | Pale yellow crystals |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 41-51/53 |
| Safety: | 53-26-39-61 |
| PSA: | 26.30000 |
| LogP: | 2.07780 |
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Specification
The Benzoic acid, 3-iodo-,methyl ester, with the CAS registry number 618-91-7, is also known as Methyl m-iodobenzoate. It belongs to the product categories of Aromatic Esters; API Intermediates; Acids & Esters; Iodine Compounds. Its EINECS registry number is 210-570-4. This chemical's molecular formula is C8H7IO2 and molecular weight is 262.04. What's more, both its IUPAC name and systematic name are the same which is called Methyl 3-iodobenzoate. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about Benzoic acid, 3-iodo-,methyl ester are: (1)ACD/LogP: 3.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.31; (4)ACD/LogD (pH 7.4): 3.31; (5)ACD/BCF (pH 5.5): 191.57; (6)ACD/BCF (pH 7.4): 191.57; (7)ACD/KOC (pH 5.5): 1497.27; (8)ACD/KOC (pH 7.4): 1497.27; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 50.93 cm3; (15)Molar Volume: 149.3 cm3; (16)Surface Tension: 45.3 dyne/cm; (17)Density: 1.753 g/cm3; (18)Flash Point: 125.8 °C; (19)Enthalpy of Vaporization: 52.34 kJ/mol; (20)Boiling Point: 284.4 °C at 760 mmHg; (21)Vapour Pressure: 0.00298 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)c1cc(I)ccc1
(2) InChI: InChI=1S/C8H7IO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
(3) InChIKey: NPXOIGSBRLCOSD-UHFFFAOYSA-N