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158360-01-1

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Basic Information
CAS No.: 158360-01-1
Name: 2-Furancarboxaldehyde, 4-(hydroxymethyl)-
Article Data: 2
Molecular Structure:
Molecular Structure of 158360-01-1 (2-Furancarboxaldehyde, 4-(hydroxymethyl)-)
Formula: C6H6O3
Molecular Weight: 126.112
Synonyms: 4-(Hydroxymethyl)furfural;
Density: 1.29 g/cm3
Boiling Point: 106.4 °C at 760 mmHg
Flash Point: 18.2 °C
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Specification

The 2-Furancarboxaldehyde, 4-(hydroxymethyl)-, with the CAS registry number 158360-01-1, is also known as 4-(Hydroxymethyl)furfural. This chemical's molecular formula is C6H6O3 and molecular weight is 126.11. What's more, its IUPAC name is 4-(Hydroxymethyl)furan-2-carbaldehyde.

Physical properties about 2-Furancarboxaldehyde, 4-(hydroxymethyl)- are: (1)ACD/LogP: -0.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.45; (4)ACD/LogD (pH 7.4): -0.45; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.52; (8)ACD/KOC (pH 7.4): 13.52; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 39.44 Å2; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 31.75 cm3; (15)Molar Volume: 97.7 cm3; (16)Polarizability: 12.58×10-24 cm3; (17)Surface Tension: 50 dyne/cm; (18)Density: 1.29 g/cm3; (19)Flash Point: 18.2 °C; (20)Enthalpy of Vaporization: 36.53 kJ/mol; (21)Boiling Point: 106.4 °C at 760 mmHg; (22)Vapour Pressure: 22.8 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=Cc1occ(c1)CO
(2) InChI: InChI=1/C6H6O3/c7-2-5-1-6(3-8)9-4-5/h1,3-4,7H,2H2
(3) InChIKey: GYQBROOJXNICMZ-UHFFFAOYAJ