Basic information
- Name:
2-Furancarboxylic acid,5-(hydroxymethyl)-
- Superlist Name:
- 5-Hydroxymethyl-2-furancarboxylic acid
- CAS No.:
6338-41-6
- Molecular Structure:
- Formula:
- C6H6O4
- Molecular Weight:
- 142.11
- Synonyms:
- 2-Furoicacid, 5-(hydroxymethyl)- (6CI,7CI,8CI);2-(Hydroxymethyl)furan-5-carboxylicacid;5-Hydroxymethyl-furan-2-carboxylic acid;5-(Hydroxymethyl)-2-furoicacid;NSC 40739;Sumikis' acid;
- Density:
- 1.441 g/cm3
- Melting Point:
- 247 °C (dec.)
- Boiling Point:
- 349.4 °C at 760 mmHg
- Flash Point:
- 165.1 °C
- Appearance:
- Pale yellow solid
- Hazard Symbols:
Xi
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Specification
The 5-Hydroxymethyl-2-furancarboxylic acid with CAS registry number of 6338-41-6 is also known as 2-Furancarboxylic acid,5-(hydroxymethyl)-. The IUPAC name is 5-(Hydroxymethyl)furan-2-carboxylic acid. It belongs to product categories of Detergents; Intermediates & Fine Chemicals; Mutagenesis Research Chemicals; Pharmaceuticals. In addition, the formula is C6H6O4 and the molecular weight is 142.11. This chemical is a pale yellow solid that may cause inflammation to the skin or other mucous membranes.
Physical properties about 5-Hydroxymethyl-2-furancarboxylic acid are: (1)ACD/LogP: -0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.79; (4)ACD/LogD (pH 7.4): -3.66; (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: 3; (12)Index of Refraction: 1.561; (13)Molar Refractivity: 31.93 cm3; (14)Molar Volume: 98.5 cm3; (15)Surface Tension: 62.2 dyne/cm; (16)Density: 1.441 g/cm3; (17)Flash Point: 165.1 °C; (18)Enthalpy of Vaporization: 62.67 kJ/mol; (19)Boiling Point: 349.4 °C at 760 mmHg; (20)Vapour Pressure: 1.77E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES:O=C(O)c1oc(cc1)CO
2. InChI:InChI=1/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
3. InChIKey:PCSKKIUURRTAEM-UHFFFAOYAN
4. Std. InChI:InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
5. Std. InChIKey:PCSKKIUURRTAEM-UHFFFAOYSA-N
