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| CAS No.: | 412947-54-7 |
|---|---|
| Name: | methyl 3-amino-4-iodobenzoate |
| Article Data: | 5 |
| Molecular Structure: | |
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|
|
| Formula: | C8H8INO2 |
| Molecular Weight: | 277.062 |
| Synonyms: | METHYL 3-AMINO-4-IODOBENZOATE;3-amino-4-iodobenzoic acid methyl ester |
| Density: | 1.827 g/cm3 |
| Melting Point: | 134-136 °C |
| Boiling Point: | 344.269 °C at 760 mmHg |
| Flash Point: | 162.008 °C |
| Solubility: | Slightly soluble in water. |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36/37 |
| PSA: | 52.32000 |
| LogP: | 2.24120 |
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Specification
The Methyl 3-amino-4-iodobenzoate is an organic compound with the formula C8H8INO2. The systematic name of this chemical is methyl 3-amino-4-iodobenzoate. With the CAS registry number 412947-54-7, it is also named as 3-Amino-4-iodobenzoic acid methyl ester. Besides, it should be stored in a closed cool and well-ventilated place.
Physical properties about Methyl 3-amino-4-iodobenzoate are: (1)ACD/LogP: 2.61; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 50; (5)ACD/BCF (pH 7.4): 50; (6)ACD/KOC (pH 5.5): 575; (7)ACD/KOC (pH 7.4): 575; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 52.32 Å2; (12)Index of Refraction: 1.648; (13)Molar Refractivity: 55.169 cm3; (14)Molar Volume: 151.679 cm3; (15)Polarizability: 21.871×10-24cm3; (16)Surface Tension: 55.268 dyne/cm; (17)Density: 1.827 g/cm3; (18)Flash Point: 162.008 °C; (19)Enthalpy of Vaporization: 58.822 kJ/mol; (20)Boiling Point: 344.269 °C at 760 mmHg.
When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: Ic1ccc(cc1N)C(=O)OC
(2)InChI: InChI=1/C8H8INO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3
(3)InChIKey: WJEBNIVVLJEIKE-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C8H8INO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3
(5)Std. InChIKey: WJEBNIVVLJEIKE-UHFFFAOYSA-N