Methyl 2-nitro-4-trifluoromethylbenzoate supplier

Name
Methyl 2-nitro-4-(trifluoromethyl)benzoate
EINECS
CAS No. 228418-45-9
Article Data14
CAS DataBase
Density 1.443 g/cm³
Solubility
Melting Point
Formula C₉H₆F₃NO₄
Boiling Point 271.831 °C at 760 mmHg
Molecular Weight 249.146
Flash Point 118.199 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Nitro-4-trifluoromethylbenzoic acid methyl ester;
PSA 72.12000
LogP 2.92340

Methyl 2-nitro-4-trifluoromethylbenzoate Specification

The Methyl 2-nitro-4-trifluoromethylbenzoate, with the CAS registry number 228418-45-9, is also known as 2-Nitro-4-trifluoromethylbenzoic acid methyl ester. This chemical's molecular formula is C₉H₆F₃NO₄ and molecular weight is 249.14. What's more, its systematic name is Methyl 2-nitro-4-(trifluoromethyl)benzoate.

Physical properties of Methyl 2-nitro-4-trifluoromethylbenzoate are: (1)ACD/LogP: 2.726; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.73; (4)ACD/LogD (pH 7.4): 2.73; (5)ACD/BCF (pH 5.5): 69.43; (6)ACD/BCF (pH 7.4): 69.43; (7)ACD/KOC (pH 5.5): 724.07; (8)ACD/KOC (pH 7.4): 724.07; (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: 1.485; (14)Molar Refractivity: 49.551 cm³; (15)Molar Volume: 172.678 cm³; (16)Polarizability: 19.644×10^-24cm³; (17)Surface Tension: 36.6 dyne/cm; (18)Density: 1.443 g/cm³; (19)Flash Point: 118.199 °C; (20)Enthalpy of Vaporization: 51.009 kJ/mol; (21)Boiling Point: 271.831 °C at 760 mmHg; (22)Vapour Pressure: 0.006 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1ccc(c([N+]([O-])=O)c1)C(=O)OC
(2)Std. InChI: InChI=1S/C9H6F3NO4/c1-17-8(14)6-3-2-5(9(10,11)12)4-7(6)13(15)16/h2-4H,1H3
(3)Std. InChIKey: WYTRZKAYPKZGCN-UHFFFAOYSA-N

Product Name

Methyl 2-nitro-4-(trifluoromethyl)benzoate

Methyl 2-nitro-4-trifluoromethylbenzoate Specification

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