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CAS No.: | 40872-87-5 |
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Name: | Methyl 3-amino-4-chlorobenzoate |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C8H8ClNO2 |
Molecular Weight: | 185.61 |
Synonyms: | 2-Chloro-5-methoxycarbonylaniline;3-Amino-4-chlorobenzoic acid methyl ester;Methyl 3-amino-4-chlorobenzoate; |
Density: | 1.311 g/cm3 |
Melting Point: | 83 °C |
Boiling Point: | 292.1 °C at 760 mmHg |
Flash Point: | 130.4 °C |
Hazard Symbols: | Xi |
PSA: | 52.32000 |
LogP: | 2.29000 |
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This chemical is called Benzoic acid, 3-amino-4-chloro-, methyl ester, and its systematic name is methyl 3-amino-4-chlorobenzoate. With the molecular formula of C8H8ClNO2, its molecular weight is 185.61. The CAS registry number of this chemical is 40872-87-5. Additionally, its product categories are Product Categories: Fnie Chemical & Intermediates; Aromatic Esters.
Other characteristics of the Benzoic acid, 3-amino-4-chloro-, methyl ester can be summarised as followings: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/LogD (pH 7.4): 1.96; (5)ACD/BCF (pH 5.5): 18.06; (6)ACD/BCF (pH 7.4): 18.07; (7)ACD/KOC (pH 5.5): 276.2; (8)ACD/KOC (pH 7.4): 276.23; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 47.15 cm3; (15)Molar Volume: 141.5 cm3; (16)Polarizability: 18.69×10-24cm3; (17)Surface Tension: 48.6 dyne/cm; (18)Density: 1.311 g/cm3; (19)Flash Point: 130.4 °C; (20)Enthalpy of Vaporization: 53.15 kJ/mol; (21)Boiling Point: 292.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00188 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Clc1ccc(C(=O)OC)cc1N
2.InChI: InChI=1/C8H8ClNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3
3.InChIKey: LOCJPOYKBUUVKU-UHFFFAOYAK