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86649-59-4

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Basic Information
CAS No.: 86649-59-4
Name: 5-[(Dimethylamino)methyl]-2-furoic acid
Molecular Structure:
Molecular Structure of 86649-59-4 (5-[(Dimethylamino)methyl]-2-furoic acid)
Formula: C8H11NO3
Molecular Weight: 169.18
Synonyms: 5-[(Dimethylamino)methyl]-2-furoicacid;5-[(Dimethylamino)methyl]furan-2-carboxylic acid;5-[(N,N-Dimethylamino)methyl]-2-furancarboxylicacid;
Density: 1.197 g/cm3
Boiling Point: 264.9 °C at 760 mmHg
Flash Point: 114 °C
PSA: 53.68000
LogP: 1.03940
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Specification

The CAS registry number of 5-[(Dimethylamino)methyl]-2-furoic acid is 86649-59-4. The IUPAC name is 5-[(dimethylamino)methyl]furan-2-carboxylic acid. In addition, the formula is C8H11NO3 and the molecular weight is 169.17784.

Physical properties about 5-[(Dimethylamino)methyl]-2-furoic acid are: (1)ACD/LogP: 0.40; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 42.68 Å2; (11)Index of Refraction: 1.526; (12)Molar Refractivity: 43.38 cm3; (13)Molar Volume: 141.3 cm3; (14)Polarizability: 17.19 ×10-24cm3; (15)Surface Tension: 44.6 dyne/cm; (16)Density: 1.197 g/cm3; (17)Flash Point: 114 °C; (18)Enthalpy of Vaporization: 53.12 kJ/mol; (19)Boiling Point: 264.9 °C at 760 mmHg; (20)Vapour Pressure: 0.00474 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1oc(cc1)CN(C)C
(2)InChI: InChI=1/C8H11NO3/c1-9(2)5-6-3-4-7(12-6)8(10)11/h3-4H,5H2,1-2H3,(H,10,11)
(3)InChIKey: LLPIDIFMBNAYOD-UHFFFAOYAR