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| CAS No.: | 2651-55-0 |
|---|---|
| Name: | 3-ETHOXY-4-METHOXYBENZOIC ACID |
| Molecular Structure: | |
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| Formula: | C10H12O4 |
| Molecular Weight: | 196.203 |
| Synonyms: | p-Anisicacid, 3-ethoxy- (5CI);3-Ethoxy-4-methoxybenzoic acid; |
| Density: | 1.178 g/cm3 |
| Melting Point: | 156-160 °C |
| Boiling Point: | 316.4 °C at 760 mmHg |
| Flash Point: | 123 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 55.76000 |
| LogP: | 1.79210 |
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Specification
The Benzoic acid,3-ethoxy-4-methoxy-, with the CAS registry number 2651-55-0, is also known as p-Anisicacid, 3-ethoxy- (5CI). This chemical's molecular formula is C10H12O4 and molecular weight is 196.2. What's more, its systematic name is 3-Ethoxy-4-methoxybenzoic acid and it belongs to the product category of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts.
Physical properties of Benzoic acid,3-ethoxy-4-methoxy- are: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/BCF (pH 5.5): 3.41; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 39.31; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 44.76 Å2; (12)Index of Refraction: 1.526; (13)Molar Refractivity: 51.17 cm3; (14)Molar Volume: 166.4 cm3; (15)Polarizability: 20.28×10-24 cm3; (16)Surface Tension: 41.4 dyne/cm; (17)Density: 1.178 g/cm3; (18)Flash Point: 123 °C; (19)Enthalpy of Vaporization: 58.88 kJ/mol; (20)Boiling Point: 316.4 °C at 760 mmHg; (21)Vapour Pressure: 0.000173 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC1=C(C=CC(=C1)C(=O)[O-])OC
(2)InChI: InChI=1S/C10H12O4/c1-3-14-9-6-7(10(11)12)4-5-8(9)13-2/h4-6H,3H2,1-2H3,(H,11,12)/p-1
(3)InChIKey: DMSAIFTWQMXOBE-UHFFFAOYSA-M