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111252-36-9

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Basic Information
CAS No.: 111252-36-9
Name: (E)-3-(5-Acetyl-furan-2-yl)acrylic acid
Molecular Structure:
Molecular Structure of 111252-36-9 ((E)-3-(5-Acetyl-furan-2-yl)acrylic acid)
Formula: C9H8O4
Molecular Weight: 180.16
Synonyms: (E)-3-(5-Acetyl-furan-2-yl)acrylic acid
Density: 1.292 g/cm3
Boiling Point: 369.7 °C at 760 mmHg
Flash Point: 177.4 °C
PSA: 67.51000
LogP: 1.58000
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Specification

This chemical is called 2-Propenoic acid,3-(5-acetyl-2-furanyl)-, (E)- (9CI), and its systematic name is (2E)-3-(5-acetylfuran-2-yl)prop-2-enoic acid. With the molecular formula of C9H8O4, its molecular weight is 180.16. The CAS registry number of this chemical is 111252-36-9. Additionally, its product category is Heterocyclic.

Other characteristics of the 2-Propenoic acid,3-(5-acetyl-2-furanyl)-, (E)- (9CI) can be summarised as followings: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.22; (4)ACD/LogD (pH 7.4): -1.98; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.24; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Molar Refractivity: 46.03 cm3; (13)Molar Volume: 139.3 cm3; (14)Polarizability: 18.24×10-24cm3; (15)Surface Tension: 50.3 dyne/cm; (16)Density: 1.292 g/cm3; (17)Flash Point: 177.4 °C; (18)Enthalpy of Vaporization: 65.04 kJ/mol; (19)Boiling Point: 369.7 °C at 760 mmHg; (20)Vapour Pressure: 4.05E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(c1oc(/C=C/C(=O)O)cc1)C
2.InChI: InChI=1/C9H8O4/c1-6(10)8-4-2-7(13-8)3-5-9(11)12/h2-5H,1H3,(H,11,12)/b5-3+
3.InChIKey: HPGYWVBLRIJUIB-HWKANZROBC