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| CAS No.: | 6338-41-6 |
|---|---|
| Name: | 5-HYDROXYMETHYL-FURAN-2-CARBOXYLIC ACID |
| Article Data: | 83 |
| Molecular Structure: | |
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| Formula: | C6H6O4 |
| Molecular Weight: | 142.111 |
| 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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| Risk Codes: | 36/37/38 |
| Safety: | 26 |
| PSA: | 70.67000 |
| LogP: | 0.47010 |
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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