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| CAS No.: | 13324-11-3 |
|---|---|
| Name: | METHYL 2-CHLORO-4-NITROBENZOATE |
| Molecular Structure: | |
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| Formula: | C8H6ClNO4 |
| Molecular Weight: | 215.593 |
| Synonyms: | 2-Chloro-4-nitrobenzoicacid methyl ester;Methyl 2-chloro-4-nitrobenzoate; |
| EINECS: | 236-362-3 |
| Density: | 1.426g/cm3 |
| Melting Point: | 77-78 °C |
| Boiling Point: | 324.8 °C at 760 mmHg |
| Flash Point: | 150.2 °C |
| Appearance: | almost beige powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 72.12000 |
| LogP: | 2.55800 |
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Specification
The Benzoic acid,2-chloro-4-nitro-, methyl ester, with CAS registry number 13324-11-3, belongs to the following product categories: (1)Aromatic Esters; (2)Benzenes. It has the systematic name of methyl 2-chloro-4-nitrobenzoate. This chemical is a kind of almost beige powder. And the chemical formula of this chemical is C8H6ClNO4. What's more, its EINECS is 236-362-3.
Physical properties of Benzoic acid,2-chloro-4-nitro-, methyl ester: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.18; (4)ACD/LogD (pH 7.4): 2.18; (5)ACD/BCF (pH 5.5): 26.63; (6)ACD/BCF (pH 7.4): 26.63; (7)ACD/KOC (pH 5.5): 364.65; (8)ACD/KOC (pH 7.4): 364.65; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.12 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 49.46 cm3; (15)Molar Volume: 151.1 cm3; (16)Polarizability: 19.61×10-24cm3; (17)Surface Tension: 50.8 dyne/cm; (18)Density: 1.426 g/cm3; (19)Flash Point: 150.2 °C; (20)Enthalpy of Vaporization: 56.68 kJ/mol; (21)Boiling Point: 324.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00024 mmHg at 25°C.
Preparation: this chemical can be prepared by trichloroacetic acid methyl ester and 2-chloro-4-nitro-benzoic acid. This reaction will need reagents K2CO3, 18-crown-6. The reaction time is 2 hour(s) with reaction temperature of 90 - 150 ℃. The yield is about 81%.
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When you are using this chemical, please be cautious about it as the following:
The Benzoic acid,2-chloro-4-nitro-, methyl ester irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ccc(cc1Cl)[N+]([O-])=O
(2)InChI: InChI=1/C8H6ClNO4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,1H3
(3)InChIKey: PICNSXCJRMYANX-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C8H6ClNO4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,1H3
(5)Std. InChIKey: PICNSXCJRMYANX-UHFFFAOYSA-N