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| CAS No.: | 2122-63-6 |
|---|---|
| Name: | 4-AMINO-3-IODOBENZOIC ACID |
| Article Data: | 27 |
| Molecular Structure: | |
 |
|
| Formula: | C7H6INO2 |
| Molecular Weight: | 263.035 |
| Synonyms: | 3-Iodo-4-aminobenzoicacid;NSC 85381; |
| EINECS: | 630-295-7 |
| Density: | 2.082 g/cm3 |
| Melting Point: | 206.0 to 210.0 °C |
| Boiling Point: | 390.7 °C at 760 mmHg |
| Flash Point: | 190.1 °C |
| Solubility: | Soluble in water(50 g/L) (25°C). |
| Hazard Symbols: |
 Xi
|
| PSA: | 63.32000 |
| LogP: | 2.15280 |
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Specification
The Benzoic acid,4-amino-3-iodo-, with the CAS registry number 2122-63-6, has the systematic name of 4-amino-3-iodobenzoic acid. It belongs to the following product categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Carboxylic Acids; Phenyls & Phenyl-Het; Carboxylic Acids; Phenyls & Phenyl-Het. And the molecular formula of this chemical is C7H6INO2.
The physical properties of Benzoic acid,4-amino-3-iodo- are as following: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.35; (4)ACD/LogD (pH 7.4): -0.32; (5)ACD/BCF (pH 5.5): 3.57; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 44.41; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.728; (14)Molar Refractivity: 50.32 cm3; (15)Molar Volume: 126.3 cm3; (16)Polarizability: 19.95×10-24cm3; (17)Surface Tension: 74.2 dyne/cm; (18)Density: 2.082 g/cm3; (19)Flash Point: 190.1 °C; (20)Enthalpy of Vaporization: 67.53 kJ/mol; (21)Boiling Point: 390.7 °C at 760 mmHg; (22)Vapour Pressure: 8.32E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Ic1cc(C(=O)O)ccc1N
(2)InChI: InChI=1/C7H6INO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)
(3)InChIKey: FPLDDZRJTOXFCB-UHFFFAOYAH
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02885, |