Methyl 3-nitro-4-trifluoromethylbenzoate supplier

Name
Methyl 3-nitro-4-trifluoromethylbenzoate
EINECS
CAS No. 126541-81-9
Article Data5
CAS DataBase
Density 1.442 g/cm³
Solubility
Melting Point
Formula C₉H₆F₃NO₄
Boiling Point 306.4 °C at 760 mmHg
Molecular Weight 249.146
Flash Point 139.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms methyl 3-nitro-4-(trifluoromethyl)benzoate;benzoic acid, 3-nitro-4-(trifluoromethyl)-, methyl ester;
PSA 72.12000
LogP 2.92340

Methyl 3-nitro-4-trifluoromethylbenzoate Specification

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

Product Name

Methyl 3-nitro-4-trifluoromethylbenzoate

Methyl 3-nitro-4-trifluoromethylbenzoate Specification

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