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Name
4-[2-(2-Oxiranyl)ethoxy]benzoic acid 4-[2-(2-oxiranyl)ethoxy]phenyl ester
- EINECS
- CAS No. 146063-25-4
- Density 1.257 g/cm3
- Solubility
- Melting Point
- Formula C21H22O6
- Boiling Point 548.2 °C at 760 mmHg
- Molecular Weight 370.40
- Flash Point 240.7 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 4-(2-Oxiranyl-ethoxy)-benzoic acid 4-(2-oxiranyl-ethoxy)-phenyl ester;4-[2-(Oxiran-2-yl)ethoxy]phenyl 4-[2-(oxiran-2-yl)ethoxy]benzoate;Benzoic acid, 4-(2-oxiranylethoxy)-, 4-(2-oxiranylethoxy)phenyl ester;Benzoic acid, 4-[2-(2-oxiranyl)ethoxy]-, 4-[2-(2-oxiranyl)ethoxy]phenyl ester;
- PSA 69.82000
- LogP 3.24120
4-[2-(2-Oxiranyl)ethoxy]benzoic acid 4-[2-(2-oxiranyl)ethoxy]phenyl ester Specification
This chemical is called 4-[2-(2-Oxiranyl)ethoxy]benzoic acid 4-[2-(2-oxiranyl)ethoxy]phenyl ester, and it can also be named as Benzoic acid, 4-(2-oxiranylethoxy)-, 4-(2-oxiranylethoxy)phenyl ester. With the CAS registry number of 146063-25-4, its IUPAC name is [4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[2-(oxiran-2-yl)ethoxy]benzoate. In addition, the molecular formula of this chemical is C21H22O6, and its molecular weight is 370.40.
Other characteristics of the 4-[2-(2-Oxiranyl)ethoxy]benzoic acid 4-[2-(2-oxiranyl)ethoxy]phenyl ester can be summarised as followings: (1)ACD/LogP: 3.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.69; (4)ACD/LogD (pH 7.4): 3.69; (5)ACD/BCF (pH 5.5): 376.3; (6)ACD/BCF (pH 7.4): 376.3; (7)ACD/KOC (pH 5.5): 2427.59; (8)ACD/KOC (pH 7.4): 2427.59; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 69.82 Å2; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 98.2 cm3; (15)Molar Volume: 294.4 cm3; (16)Polarizability: 38.93×10-24cm3; (17)Surface Tension: 52.2 dyne/cm; (18)Density: 1.257 g/cm3; (19)Flash Point: 240.7 °C; (20)Enthalpy of Vaporization: 82.77 kJ/mol; (21)Boiling Point: 548.2 °C at 760 mmHg; (22)Vapour Pressure: 4.55E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc2ccc(OCCC1OC1)cc2)c4ccc(OCCC3OC3)cc4
(2)InChI: InChI=1/C21H22O6/c22-21(15-1-3-16(4-2-15)23-11-9-19-13-25-19)27-18-7-5-17(6-8-18)24-12-10-20-14-26-20/h1-8,19-20H,9-14H2
(3)InChIKey: PEUDQALZZZOUAG-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C21H22O6/c22-21(15-1-3-16(4-2-15)23-11-9-19-13-25-19)27-18-7-5-17(6-8-18)24-12-10-20-14-26-20/h1-8,19-20H,9-14H2
(5)Std. InChIKey: PEUDQALZZZOUAG-UHFFFAOYSA-N
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