CAS No.3465-72-3,(2E)-3-(1H-Imidazole-4-yl)propenoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3465-72-3
Name:	(2E)-3-(1H-Imidazole-4-yl)propenoic acid
Article Data:	25

Formula:	C₆H₆N₂O₂
Molecular Weight:	138.126
Synonyms:	(2E)-3-(1H-Imidazole-4-yl)propenoic acid;(E)-3-(1H-Imidazol-5-yl)prop-2-enoic acid;
EINECS:	203-258-4
Density:	1.43 g/cm³
Melting Point:	225 °C
Boiling Point:	456.9 °C at 760 mmHg
Flash Point:	230.1 °C
PSA:	65.98000
LogP:	0.50750

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Specification

The (2E)-3-(1H-Imidazol-4-yl)acrylic acid, with the CAS registry number of 3465-72-3, is also known as (2E)-3-(1H-Imidazole-4-yl)propenoic acid. This chemical's molecular formula is C₆H₆N₂O₂ and molecular weight is 138.124. What's more, its IUPAC name is (E)-3-(1H-Imidazol-5-yl)prop-2-enoic acid.

Physical properties about (2E)-3-(1H-Imidazol-4-yl)acrylic acid are: (1)ACD/LogP: 0.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.33; (4)ACD/LogD (pH 7.4): -2.89; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.12 Å²; (13)Index of Refraction: 1.673; (14)Molar Refractivity: 36.23 cm³; (15)Molar Volume: 96.5 cm³; (16)Polarizability: 14.36×10^-24 cm³; (17)Surface Tension: 76.6 dyne/cm; (18)Density: 1.43 g/cm³; (19)Flash Point: 230.1 °C; (20)Enthalpy of Vaporization: 75.54 kJ/mol; (21)Boiling Point: 456.9 °C at 760 mmHg; (22)Vapour Pressure: 3.87E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)\C=C\c1cncn1
(2) InChI: InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
(3) InChIKey: LOIYMIARKYCTBW-OWOJBTEDBA