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| CAS No.: | 14963-97-4 |
|---|---|
| Name: | 3-methoxybenzene-1,2-dicarboxylic acid |
| Article Data: | 26 |
| Molecular Structure: | |
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| Formula: | C9H8O5 |
| Molecular Weight: | 196.16 |
| Synonyms: | Phthalicacid, 3-methoxy- (6CI,8CI);3-Methoxy-1,2-benzenedicarboxylic acid;3-Methoxyphthalic acid;NSC 239374;3-Methoxybenzene-1,2-dicarboxylic acid; |
| Density: | 1.416 g/cm3 |
| Melting Point: | 173-174 °C(Solv: water (7732-18-5)) |
| Boiling Point: | 395.7 °C at 760 mmHg |
| Flash Point: | 163.7 °C |
| PSA: | 83.83000 |
| LogP: | 1.09160 |
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- Total:34 Page 1 of 1 1
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Specification
The 1,2-Benzenedicarboxylicacid, 3-methoxy-, with the CAS registry number 14963-97-4, is also known as 3-Methoxybenzene-1,2-dicarboxylic acid. This chemical's molecular formula is C9H8O5 and molecular weight is 196.16. What's more, its IUPAC name is 3-methoxyphthalic acid.
Physical properties of 1,2-Benzenedicarboxylicacid, 3-methoxy- are: (1)ACD/LogP: 0.62; (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: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 61.83 Å2; (11)Index of Refraction: 1.59; (12)Molar Refractivity: 46.79 cm3; (13)Molar Volume: 138.4 cm3; (14)Polarizability: 18.54×10-24cm3; (15)Surface Tension: 61.7 dyne/cm; (16)Density: 1.416 g/cm3; (17)Flash Point: 163.7 °C; (18)Enthalpy of Vaporization: 68.12 kJ/mol; (19)Boiling Point: 395.7 °C at 760 mmHg; (20)Vapour Pressure: 5.66E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=CC=CC(=C1C(=O)O)C(=O)O
(2)InChI: InChI=1S/C9H8O5/c1-14-6-4-2-3-5(8(10)11)7(6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
(3)InChIKey: DULQZGQVLHMCAU-UHFFFAOYSA-N