Basic information
- Name:
Benzeneacetic acid,3,4-diethoxy-
- Superlist Name:
- 3,4-Diethoxyphenylacetic acid
- CAS No.:
38464-04-9
- Molecular Structure:
- Formula:
- C12H16O4
- Molecular Weight:
- 224.25
- Synonyms:
- Aceticacid, (3,4-diethoxyphenyl)- (6CI);3,4-Diethoxyphenylacetic acid;3,4-Diethoxybenzene Acetic Acid;2-(3,4-diethoxyphenyl)acetic acid;
- EINECS:
- 253-957-3
- Density:
- 1.133 g/cm3
- Melting Point:
- 77-79 °C
- Boiling Point:
- 357.2 °C at 760 mmHg
- Flash Point:
- 134.1 °C
- Appearance:
- White solid
- Hazard Symbols:
Xi
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Specification
The Benzeneacetic acid,3,4-diethoxy-, with the CAS registry number 38464-04-9, is also known as 3,4-Diethoxyphenylacetic acid. It belongs to the product categories of Acetics acid and Esters. Its EINECS number is 253-957-3.This chemical's molecular formula is C12H16O4 and formula weight is 224.25. What's more, its IUPAC name is 2-(3,4-diethoxyphenyl)acetic acid. It is irritant.
Physical properties of Benzeneacetic acid,3,4-diethoxy- are: (1)ACD/LogP: 2.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.13; (4)ACD/LogD (pH 7.4): -0.66; (5)ACD/BCF (pH 5.5): 2.24; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28.74; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 59.98 cm3; (15)Molar Volume: 197.8 cm3; (16)Surface Tension: 40.2 dyne/cm; (17)Density: 1.133 g/cm3; (18)Flash Point: 134.1 °C; (19)Enthalpy of Vaporization: 63.58 kJ/mol; (20)Boiling Point: 357.2 °C at 760 mmHg; (21)Vapour Pressure: 1.01E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC1=C(C=C(C=C1)CC(=O)O)OCC
(2)InChI: InChI=1S/C12H16O4/c1-3-15-10-6-5-9(8-12(13)14)7-11(10)16-4-2/h5-7H,3-4,8H2,1-2H3,(H,13,14)
(3)InChIKey: FIKUHWAANCXBGJ-UHFFFAOYSA-N
