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| CAS No.: | 540-38-5 |
|---|---|
| Name: | 4-Iodophenol |
| Article Data: | 157 |
| Molecular Structure: | |
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|
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| Formula: | C6H5IO |
| Molecular Weight: | 220.01 |
| Synonyms: | Phenol,p-iodo- (6CI,8CI);1-Iodo-4-hydroxybenzene;4-Hydroxyiodobenzene;4-Hydroxyphenyl iodide;NSC 91464;p-Hydroxyiodobenzene;p-Iodophenol; |
| EINECS: | 208-745-5 |
| Density: | 2.001 g/cm3 |
| Melting Point: | 92-94 °C(lit.) |
| Boiling Point: | 287.2 °C at 760 mmHg |
| Flash Point: | 112.4 °C |
| Solubility: | slightly soluble in water |
| Appearance: | light brown powder |
| Hazard Symbols: |
 C,  Xi,  Xn
|
| Risk Codes: | 21/22-34-36/37/38-20/21/22 |
| Safety: | 26-36/37/39-45-22 |
| Transport Information: | UN 3261 8/PG 3 |
| PSA: | 20.23000 |
| LogP: | 1.99680 |
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Specification
The IUPAC name of this product is 4-iodophenol. With the CAS registry number 540-38-5, it is also named as 4-Hydroxyiodobenzene; 4-Hydroxyphenyl iodide; CCRIS 668; NSC 91464; Phenol, 4-iodo-. The product's categories are aromatic phenols, phenol & thiophenol & mercaptan, phenoles and thiophenoles, heterocyclic compounds, organic building blocks and oxygen compounds.
The 4-Iodophenol is light brown powder which is sensitive to light. It is stable and incompatible with strong oxidizing agents. This chemical is used as a disinfectant or organic synthesis intermediate. It also can be used in many organic synthesis. For example: It can react with chloromethyl-oxirane to get 1-(2,3-epoxy-propoxy)-4-iodo-benzene.
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This product can be obtained by phenol.
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The 4-Iodophenol is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. So people should not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.91; (4)ACD/LogD (pH 7.4): 2.9; (5)ACD/BCF (pH 5.5): 95.84; (6)ACD/BCF (pH 7.4): 94.67; (7)ACD/KOC (pH 5.5): 911.95; (8)ACD/KOC (pH 7.4): 900.81; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.669; (13)Molar Refractivity: 41.04 cm3; (14)Molar Volume: 109.9 cm3; (15)Polarizability: 16.27×10-24 cm3; (16)Surface Tension: 53.9 dyne/cm; (17)Enthalpy of Vaporization: 54.75 kJ/mol; (18)Vapour Pressure: 0.00146 mmHg at 25°C; (19)Tautomer Count: 2; (20)Exact Mass: 219.938508; (21)MonoIsotopic Mass: 219.938508; (22)Topological Polar Surface Area: 20.2; (23)Heavy Atom Count: 8. People can use the following data to convert to the molecule structure. SMILES: Ic1ccc(O)cc1; InChI: InChI=1/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H; InChIKey: VSMDINRNYYEDRN-UHFFFAOYAR.
The following is the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | intraperitoneal | 700mg/kg (700mg/kg) | Journal of Pharmaceutical Sciences. Vol. 67, Pg. 1154, 1978. |