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20357-28-2
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Basic Information
CAS No.: 20357-28-2
Name: 5-CHLORO-2-NITROCINNAMIC ACID
Molecular Structure:
Molecular Structure of 20357-28-2 (5-CHLORO-2-NITROCINNAMIC ACID)
Formula: C9H6ClNO4
Molecular Weight: 227.604
Synonyms: Cinnamicacid, 5-chloro-2-nitro- (8CI);
Density: 1.529 g/cm3
Melting Point: 174-175 °C
Boiling Point: 417.2 °C at 760 mmHg
Flash Point: 206.1 °C
PSA: 83.12000
LogP: 2.86920
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Specification

The 2-Propenoicacid, 3-(5-chloro-2-nitrophenyl)-, with the CAS registry number 20357-28-2, is also known as (2E)-3-(5-Chloro-2-nitrophenyl)prop-2-enoic acid. It belongs to the product categories of Aromatic Cinnamic Acids; Esters and Derivatives. This chemical's molecular formula is C9H6ClNO4 and molecular weight is 227.6. What's more, its IUPAC name is called (E)-3-(5-Chloro-2-nitrophenyl)prop-2-enoic acid.

Physical properties about 2-Propenoicacid, 3-(5-chloro-2-nitrophenyl)- are: (1) ACD/LogP: 2.62; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.36; (4) Vapour Pressure: 1.05E-07 mmHg at 25 °C; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 3.47; (8) ACD/KOC (pH 7.4): 1; (9) #H bond acceptors: 5; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 72.12 Å2; (13) Index of Refraction: 1.663; (14) Molar Refractivity: 55.14 cm3; (15) Molar Volume: 148.8 cm3; (16) Surface Tension: 65.4 dyne/cm; (17) Density: 1.529 g/cm3; (18) Flash Point: 206.1 °C; (19) Enthalpy of Vaporization: 70.69 kJ/mol; (20) Boiling Point: 417.2 °C at 760 mmHg; (21) Melting Point: 174-175 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1c(cc(Cl)cc1)\C=C\C(=O)O
(2) InChI: InChI=1/C9H6ClNO4/c10-7-2-3-8(11(14)15)6(5-7)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+
(3) InChIKey: PXHIUBAKYZFXKE-DAFODLJHBN