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CAS No.: | 912575-12-3 |
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Name: | 2-AMINO-5-IODOBENZONIC ACID ETHYL ESTER |
Molecular Structure: | |
Formula: | C9H10INO2 |
Molecular Weight: | 305.115 |
Synonyms: | 2-Amino-4-ethyl-5-iodobenzoicacid methyl ester;Ethyl 2-amino-5-iodobenzoate; |
Density: | 1.73 g/cm3 |
Melting Point: | 70-72 °C |
Boiling Point: | 347.9 °C at 760 mmHg |
Flash Point: | 164.2 °C |
Appearance: | Light yellow solid |
Hazard Symbols: | Xi |
PSA: | 52.32000 |
LogP: | 2.80360 |
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The systematic name of 2-Amino-5-iodobenzoic acid ethyl ester is Ethyl 2-amino-5-iodo-benzoate. With the CAS registry number 912575-12-3, it is also named as Benzoic acid,2-amino-4-ethyl-5-iodo-, methyl ester. The product's categories are Organic Intermediates; Pesticide Intermediates; Essence and Spice Intermediates. Besides, it is light yellow solid, which is used as intermediate in organic syntheses. In addition, its molecular formula is C9H10INO2 and molecular weight is 291.09.
The other characteristics of 2-Amino-5-iodobenzoic acid ethyl ester can be summarized as: (1)ACD/LogP: 4.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.05; (4)ACD/LogD (pH 7.4): 4.05; (5)H bond acceptors: 3; (6)H bond donors: 2; (7)Freely Rotating Bonds: 4; (8)Polar Surface Area: 52.32 Å2; (9)Index of Refraction: 1.629; (10)Molar Refractivity: 59.8 cm3; (11)Molar Volume: 168.1 cm3; (12)Polarizability: 23.7×10-24cm3; (13)Surface Tension: 52.7 dyne/cm; (14)Density: 1.73 g/cm3; (15)Flash Point: 164.2 °C; (16)Melting point: 70-72 °C; (17)Enthalpy of Vaporization: 59.22 kJ/mol; (18)Boiling Point: 347.9 °C at 760 mmHg; (19)Vapour Pressure: 5.23E-05 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OCC)c1cc(I)ccc1N
(2)InChI:InChI=1/C9H10INO2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2,11H2,1H3
(3)InChIKey:FPCLHSGOJPEKKE-UHFFFAOYAF
(4)Std. InChI:InChI=1S/C9H10INO2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2,11H2,1H3
(5)Std. InChIKey:FPCLHSGOJPEKKE-UHFFFAOYSA-N