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Name |
1, 3-Benzenedicarboxylicacid, 5-[2-amino-4-(methoxycarbonyl)phenoxy]-, 1, 3-dimethyl ester |
EINECS | N/A |
CAS No. | 100596-38-1 | Density | 1.302 g/cm3 |
PSA | 114.15000 | LogP | 3.00210 |
Solubility | N/A | Melting Point |
N/A |
Formula | C18H17N O7 | Boiling Point | 509 °C at 760 mmHg |
Molecular Weight | 359.335 | Flash Point | 211 °C |
Transport Information | N/A | Appearance | Gray crystalline powder |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1, 3-Benzenedicarboxylicacid, 5-[2-amino-4-(methoxycarbonyl)phenoxy]-, dimethyl ester (9CI); |
Article Data | 1 |
The 1, 3-Benzenedicarboxylicacid, 5-[2-amino-4-(methoxycarbonyl)phenoxy]-, 1, 3-dimethyl ester, with the CAS registry number 100596-38-1, is also known as Methyl 4-[3, 5-bis(methoxycarbonyl)phenoxy]-3-aminobenzoate. It belongs to the product category of Aromatic Esters. This chemical's molecular formula is C18H17NO7 and molecular weight is 359.33. What's more, its systematic name is Dimethyl 5-[2-amino-4-(methoxycarbonyl)phenoxy]benzene-1, 3-dicarboxylate.
Physical properties about 1, 3-Benzenedicarboxylicacid, 5-[2-amino-4-(methoxycarbonyl)phenoxy]-, 1, 3-dimethyl ester are: (1)ACD/LogP: 2.8; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.8; (4)ACD/LogD (pH 7.4): 2.8; (5)ACD/BCF (pH 5.5): 79.52 ; (6)ACD/BCF (pH 7.4): 79.66; (7)ACD/KOC (pH 5.5): 797.57; (8)ACD/KOC (pH 7.4): 798.94; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 91.37 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 92.25 cm3; (15)Molar Volume: 275.9 cm3; (16)Polarizability: 36.57×10-24 cm3; (17)Surface Tension: 51.3 dyne/cm; (18)Density: 1.302 g/cm3; (19)Flash Point: 211 °C; (20)Enthalpy of Vaporization: 77.94 kJ/mol; (21)Boiling Point: 509 °C at 760 mmHg; (22)Vapour Pressure: 1.77E-10 mmHg at 25 °C.
Uses of 1, 3-Benzenedicarboxylicacid, 5-[2-amino-4-(methoxycarbonyl)phenoxy]-, 1, 3-dimethyl ester: it is used to produce other chemicals. For example, it is used to produce 5-[4-Methoxycarbonyl-2-(4-nitro-benzoylamino)-phenoxy]-isophthalic acid dimethyl ester. The reaction needs reagent Et3N and solvent CHCl3. The reaction time is 20 hours with reaction temperature of 20 °C. The yield is about 72.9%.
The toxicity data are as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
rat | LD50 | intraperitoneal | > 5gm/kg (5000mg/kg) | | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(1), Pg. 79, 1986. |
rat | LD50 | oral | > 10gm/kg (10000mg/kg) | | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(1), Pg. 79, 1986. |