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| CAS No.: | 20776-50-5 |
|---|---|
| Name: | 2-Amino-4-bromobenzoic acid |
| Article Data: | 38 |
| Molecular Structure: | |
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|
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| Formula: | C7H6BrNO2 |
| Molecular Weight: | 216.034 |
| Synonyms: | 4-Bromo-2-aminoebnzoic acid;Benzoic acid, 2-amino-4-bromo-; |
| EINECS: | 244-025-7 |
| Density: | 1.793 g/cm3 |
| Melting Point: | 230-234 °C |
| Boiling Point: | 352.4 °C at 760 mmHg |
| Flash Point: | 166.9 °C |
| Solubility: | Soluble in water (slightly). |
| Appearance: | slight yellow to white powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 36/37 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 63.32000 |
| LogP: | 2.31070 |
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Specification
The 2-Amino-4-bromobenzoic acid, with CAS registry number 20776-50-5, belongs to the following product categories: (1)Benzene derivative; (2)Multisubstituted Benzene; (3)Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; (4)Phenyls & Phenyl-Het; (5)Carboxylic Acids; (6)Aromatic Amino Acids; (7)Peptide Synthesis; (8)Unnatural Amino Acid Derivatives; (9)Benzoic acid series. It has the systematic name of 2-amino-4-bromobenzoic acid. This chemical is a kind of slight yellow to white powder. And the chemical formula of this chemical is C7H6BrNO2.
Physical properties of 2-Amino-4-bromobenzoic acid: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/LogD (pH 7.4): -0.24; (5)ACD/BCF (pH 5.5): 3.32; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 37.42; (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: 1.672; (14)Molar Refractivity: 45.1 cm3; (15)Molar Volume: 120.4 cm3; (16)Polarizability: 17.88×10-24cm3; (17)Surface Tension: 67.9 dyne/cm; (18)Density: 1.793 g/cm3; (19)Flash Point: 166.9 °C; (20)Enthalpy of Vaporization: 63.02 kJ/mol; (21)Boiling Point: 352.4 °C at 760 mmHg; (22)Vapour Pressure: 1.43E-05 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The 2-Amino-4-bromobenzoic acid is harmful if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(cc(Br)cc1)N
(2)InChI: InChI=1/C7H6BrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)
(3)InChIKey: BNNICQAVXPXQAH-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C7H6BrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)
(5)Std. InChIKey: BNNICQAVXPXQAH-UHFFFAOYSA-N