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CAS No.: | 126541-81-9 |
---|---|
Name: | Methyl 3-nitro-4-trifluoromethylbenzoate |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C9H6F3NO4 |
Molecular Weight: | 249.146 |
Synonyms: | methyl 3-nitro-4-(trifluoromethyl)benzoate;benzoic acid, 3-nitro-4-(trifluoromethyl)-, methyl ester; |
Density: | 1.442 g/cm3 |
Boiling Point: | 306.4 °C at 760 mmHg |
Flash Point: | 139.1 °C |
PSA: | 72.12000 |
LogP: | 2.92340 |
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The Benzoic acid,3-nitro-4-(trifluoromethyl)-, methyl ester, with the CAS registry number 126541-81-9, has the systematic name and IUPAC name of methyl 3-nitro-4-(trifluoromethyl)benzoate. And the molecular formula of the chemical is C9H6F3NO4.
The characteristics of Benzoic acid,3-nitro-4-(trifluoromethyl)-, methyl ester are as followings: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.85; (4)ACD/LogD (pH 7.4): 2.85 ; (5)#H bond acceptors: 5; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 72.12 Å2; (9)Index of Refraction: 1.485; (10)Molar Refractivity: 49.55 cm3; (11)Molar Volume: 172.6 cm3; (12)Polarizability: 19.64×10-24cm3; (13)Surface Tension: 36.6 dyne/cm; (14)Density: 1.442 g/cm3; (15)Flash Point: 139.1 °C; (16)Enthalpy of Vaporization: 54.69 kJ/mol; (17)Boiling Point: 306.4 °C at 760 mmHg; (18)Vapour Pressure: 0.000772 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])C(F)(F)F
(2)InChI: InChI=1/C9H6F3NO4/c1-17-8(14)5-2-3-6(9(10,11)12)7(4-5)13(15)16/h2-4H,1H3
(3)InChIKey: DKARPFALPFVMPB-UHFFFAOYAT