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| CAS No.: | 20776-67-4 |
|---|---|
| Name: | 2-Amino-5-chloro-3-methylbenzoic acid |
| Article Data: | 27 |
| Molecular Structure: | |
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|
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| Formula: | C8H8ClNO2 |
| Molecular Weight: | 185.61 |
| Synonyms: | Benzoic acid, 2-amino-5-chloro-3-methyl-; |
| EINECS: | 629-058-0 |
| Density: | 1.401 g/cm3 |
| Melting Point: | 239-243 °C(lit.) |
| Boiling Point: | 348.357 °C at 760 mmHg |
| Flash Point: | 164.481 °C |
| Appearance: | solid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 43 |
| Safety: | 36/37 |
| PSA: | 63.32000 |
| LogP: | 2.51000 |
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Specification
The IUPAC name of 2-Amino-5-chloro-3-methylbenzoic acid is 2-amino-5-chloro-3-methylbenzoic acid. With the CAS registry number 20776-67-4, it is also named as Benzoic acid, 2-amino-5-chloro-3-methyl-. The product's categories are Aromatic Amino Acids; Peptide Synthesis; Unnatural Amino Acid Derivatives. Besides, it is solid, which should be stored in closed, cool and dry place. In addition, its molecular formula is C8H8ClNO2 and molecular weight is 185.61.
The other characteristics of this product can be summarized as: (1)XLogP3-AA: 2.3; (2)H-Bond Donor: 2; (3)H-Bond Acceptor: 3; (4)Rotatable Bond Count: 1; (5)Tautomer Count: 4; (6)Exact Mass: 185.024356; (7)MonoIsotopic Mass: 185.024356; (8)Topological Polar Surface Area: 63.3; (9)Complexity: 186; (10)Freely Rotating Bonds: 2; (11)Index of Refraction: 1.63; (12)Molar Refractivity: 47.139 cm3; (13)Molar Volume: 132.469 cm3; (14)Polarizability: 18.687×10-24cm3; (15)Surface Tension: 60.043 dyne/cm; (16)Density: 1.401 g/cm3; (17)Flash Point: 164.481 °C; (18)Melting point 239-243 °C; (19)Enthalpy of Vaporization: 62.552 kJ/mol; (20)Boiling Point: 348.357 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: 2-Amino-5-chloro-3-methylbenzoic acid may cause sensitization by skin contact. You should wear suitable protective clothing and gloves when use it.
People can use the following data to convert to the molecule structure.
(1)SMILES:Clc1cc(c(N)c(c1)C)C(=O)O
(2)InChI:InChI=1/C8H8ClNO2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
(3)InChIKey:KOPXCQUAFDWYOE-UHFFFAOYAH
(4)Std. InChI:InChI=1S/C8H8ClNO2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
(5)Std. InChIKey:KOPXCQUAFDWYOE-UHFFFAOYSA-N