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| CAS No.: | 480-56-8 |
|---|---|
| Name: | LECANORIC ACID |
| Molecular Structure: | |
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| Formula: | C16H14O7 |
| Molecular Weight: | 318.283 |
| Synonyms: | Benzoic acid, 4-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-2-hydroxy-6-methyl-; |
| Density: | 1.492 g/cm3 |
| Melting Point: | 175-176oC |
| Boiling Point: | 557.1 °C at 760 mmHg |
| Flash Point: | 208.3 °C |
| Appearance: | colorless crystals |
| PSA: | 124.29000 |
| LogP: | 2.33760 |
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Specification
The Benzoic acid,2,4-dihydroxy-6-methyl-, 4-carboxy-3-hydroxy-5-methylphenyl ester, with the CAS registry number 480-56-8, is also known as Benzoic acid, 4-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-2-hydroxy-6-methyl-. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. This chemical's molecular formula is C16H14O7 and molecular weight is 318.2782. What's more, both its IUPAC name and systematic name are the same which is called 4-[(2,4-Dihydroxy-6-methylbenzoyl)oxy]-2-hydroxy-6-methylbenzoic acid.
Physical properties about Benzoic acid,2,4-dihydroxy-6-methyl-, 4-carboxy-3-hydroxy-5-methylphenyl ester are: (1)ACD/LogP: 4.40; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.26; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.25; (8)ACD/KOC (pH 7.4): 2.38; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 80.29 Å2; (13)Index of Refraction: 1.675; (14)Molar Refractivity: 80.12 cm3; (15)Molar Volume: 213.2 cm3; (16)Polarizability: 31.76×10-24 cm3; (17)Surface Tension: 74.8 dyne/cm; (18)Density: 1.492 g/cm3; (19)Flash Point: 208.3 °C; (20)Enthalpy of Vaporization: 88.26 kJ/mol; (21)Boiling Point: 557.1 °C at 760 mmHg; (22)Vapour Pressure: 3.03E-13 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Oc1cc(c(C(=O)O)c(O)c1)C)c2c(cc(O)cc2O)C
(2) InChI: InChI=1/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)
(3) InChIKey: HEMSJKZDHNSSEW-UHFFFAOYAT
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intravenous | > 200mg/kg (200mg/kg) | Journal of Antibiotics. Vol. 27, Pg. 587, 1974. |