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122520-79-0

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Basic Information
CAS No.: 122520-79-0
Name: 2-Propenoic acid, 2-cyano-3-(3,4-dihydroxyphenyl)-, (2E)- (9CI)
Article Data: 8
Molecular Structure:
Molecular Structure of 122520-79-0 (2-Propenoic acid, 2-cyano-3-(3,4-dihydroxyphenyl)-, (2E)- (9CI))
Formula: C10H7NO4
Molecular Weight: 205.17
Synonyms: 2-Propenoicacid, 2-cyano-3-(3,4-dihydroxyphenyl)-, (E)-;AG 30;
Density: 1.559 g/cm3
Melting Point: 240 °C
Boiling Point: 465.6 °C at 760 mmHg
Flash Point: 235.4 °C
PSA: 101.55000
LogP: 1.08938
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Specification

This chemical is called (E)-2-Cyano-3-(3,4-dihydroxyphenyl)-2-propenoic acid, and its systematic name is 2-Propenoic acid, 2-cyano-3-(3,4-dihydroxyphenyl)-, (E)-. With the molecular formula of C10H7NO4, its molecular weight is 205.17. In addition, the CAS registry number of this chemical is 122520-79-0, and its product category is Alcohol.
 
Other characteristics of the (E)-2-Cyano-3-(3,4-dihydroxyphenyl)-2-propenoic acid can be summarised as followings: (1)ACD/LogP: 1.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.6; (4)ACD/LogD (pH 7.4): -2.68; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 68.55 Å2; (13)Index of Refraction: 1.717; (14)Molar Refractivity: 51.85 cm3; (15)Molar Volume: 131.5 cm3; (16)Polarizability: 20.55×10-24cm3; (17)Surface Tension: 90.9 dyne/cm; (18)Density: 1.559 g/cm3; (19)Flash Point: 235.4 °C; (20)Enthalpy of Vaporization: 76.63 kJ/mol; (21)Boiling Point: 465.6 °C at 760 mmHg; (22)Vapour Pressure: 1.8E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: N#C/C(=C\c1cc(O)c(O)cc1)C(=O)O
(2)InChI: InChI=1/C10H7NO4/c11-5-7(10(14)15)3-6-1-2-8(12)9(13)4-6/h1-4,12-13H,(H,14,15)/b7-3+
(3)InChIKey: CJMWBHLWSMKFSM-XVNBXDOJBC
(4)Std. InChI: InChI=1S/C10H7NO4/c11-5-7(10(14)15)3-6-1-2-8(12)9(13)4-6/h1-4,12-13H,(H,14,15)/b7-3+
(5)Std. InChIKey: CJMWBHLWSMKFSM-XVNBXDOJSA-N