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| CAS No.: | 625-95-6 |
|---|---|
| Name: | 3-Iodotoluene |
| Article Data: | 54 |
| Molecular Structure: | |
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| Formula: | C7H7I |
| Molecular Weight: | 218.037 |
| Synonyms: | Toluene,m-iodo- (7CI,8CI);1-Iodo-3-methylbenzene;3-Methyliodobenzene;3-Methylphenyl iodide;3-Tolyl iodide;NSC 3775;m-Iodotoluene;m-Methyliodobenzene;m-Methylphenyl iodide;m-Tolyl iodide; |
| EINECS: | 210-918-5 |
| Density: | 1.706 g/cm3 |
| Melting Point: | -27 °C |
| Boiling Point: | 212.999 °C at 760 mmHg |
| Flash Point: | 82.222 °C |
| Solubility: | Not miscible in water. Soluble in benzene, alcohol and ether. |
| Appearance: | clear colorless to slightly yellow liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39-27 |
| Transport Information: | UN 2810 |
| PSA: | 0.00000 |
| LogP: | 2.59960 |
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Specification
The 3-Iodotoluene, with the CAS registry number 625-95-6, is also known as Benzene, 1-iodo-3-methyl-. It belongs to the product categories of Aromatic Hydrocarbons (Substituted) & Derivatives; Iodine Compounds. Its EINECS registry number is 210-918-5. This chemical's molecular formula is C7H7I and molecular weight is 218.03. What's more, both its IUPAC name and systematic name are the same which is called 1-Iodo-3-methylbenzene. It should be stored in a cool, dry and well-ventilated place.
Physical properties about 3-Iodotoluene are: (1)ACD/LogP: 4.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.06; (4)ACD/LogD (pH 7.4): 4.06; (5)ACD/BCF (pH 5.5): 717.73; (6)ACD/BCF (pH 7.4): 717.73; (7)ACD/KOC (pH 5.5): 3853.88; (8)ACD/KOC (pH 7.4): 3853.88; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 43.985 cm3; (15)Molar Volume: 127.781 cm3; (16)Polarizability: 17.437×10-24cm3; (17)Surface Tension: 39.591 dyne/cm; (18)Density: 1.706 g/cm3; (19)Flash Point: 82.222 °C; (20)Enthalpy of Vaporization: 43.099 kJ/mol; (21)Boiling Point: 212.999 °C at 760 mmHg; (22)Vapour Pressure: 0.245 mmHg at 25 °C.
Uses of 3-Iodotoluene: it is used to produce other chemicals. For example, it can react with norborn-2-ene to get exo-2-(m-Methylphenyl)norbornane. This reaction needs reagents piperidine, HCOOH and solvent dimethylformamide at temperature of 60 °C. The reaction time is 8 hours. The yield is 72 %.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: Ic1cc(ccc1)C
(2) InChI: InChI=1S/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
(3) InChIKey: VLCPISYURGTGLP-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 2296mg/kg (2296mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 36(9-10), Pg. 44, 1992. |