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CAS No.: 114776-15-7
Name: 2-CHLORO-4-FLUORO-5-NITROBENZOIC ACID
Article Data: 14
Molecular Structure:
Molecular Structure of 114776-15-7 (2-CHLORO-4-FLUORO-5-NITROBENZOIC ACID)
Formula: C7H3ClFNO4
Molecular Weight: 219.557
Synonyms: 2-Chloro-4-fluoro-5-nitrobenzoicacid;
Density: 1.689 g/cm3
Melting Point: 146-150
Boiling Point: 364.176 °C at 760 mmHg
Flash Point: 174.048 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant/Keep Cold;  Xi:Irritant/Keep Cold;
PSA: 83.12000
LogP: 2.60870
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Specification

The Benzoic acid,2-chloro-4-fluoro-5-nitro-, with its CAS registry number 114776-15-7, has the systematic name of 2-chloro-4-fluoro-5-nitrobenzoic acid. Besides, this chemical has the molecular foumula of C7H3ClFNO4 and the molecular weight of 219.55. And it belongs to the product categories which include Carboxes; FluoroCompounds; NitroCompounds. When you are using this chemical, you should be careful. This is irritant and may cause inflammation to the skin or other mucous membranes. 

The characteristics of Benzoic acid,2-chloro-4-fluoro-5-nitro- are as follows: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 72.12 Å2; (11)Index of Refraction: 1.602; (12)Molar Refractivity: 44.61 cm3; (13)Molar Volume: 129.9 cm3; (14)Polarizability: 17.68×10-24cm3; (15)Surface Tension: 64.1 dyne/cm; (16)Density: 1.689 g/cm3; (17)Flash Point: 174 °C; (18)Enthalpy of Vaporization: 64.39 kJ/mol; (19)Boiling Point: 364.2 °C at 760 mmHg; (20)Vapour Pressure: 6.08E-06 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=C(O)c1cc(c(F)cc1Cl)[N+]([O-])=O
(2)InChI:InChI=1/C7H3ClFNO4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2H,(H,11,12)
(3)InChIKey:SYZKAFCPWNFONG-UHFFFAOYAH
(4)Std. InChI:InChI=1S/C7H3ClFNO4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2H,(H,11,12)
(5)Std. InChIKey:SYZKAFCPWNFONG-UHFFFAOYSA-N