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| CAS No.: | 22131-80-2 |
|---|---|
| Name: | MERVAN ETHANOLAMINE SALT |
| Molecular Structure: | |
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| Formula: | C11H10ClO3•C2H7NO |
| Molecular Weight: | 286.76 |
| Density: | 1.252g/cm3 |
| Boiling Point: | 368.3°Cat760mmHg |
| Flash Point: | 176.6°C |
| Safety: | Moderately toxic by subcutaneous and intraperitoneal routes. An experimental teratogen. When heated to decomposition it emits toxic fumes of NOx and Cl−. |
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Chemistry
Molecule structure of Mervan ethanolamine salt (CAS NO.22131-80-2) :
IUPAC Name: 2-aminoethanol; 2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid
Molecular Weight: 287.73932 g/mol
Molecular Formula: C13H18ClNO4
Density: 1.252 g/cm3
Boiling Point: 368.3 °C at 760 mmHg
Flash Point: 176.6 °C
Index of Refraction: 1.553
Molar Refractivity: 57.93 cm3
Molar Volume: 180.9 cm3
Polarizability: 22.96×10-24 cm3
Surface Tension: 44.2 dyne/cm
Enthalpy of Vaporization: 64.88 kJ/mol
Vapour Pressure: 4.49E-06 mmHg at 25 °C
H-Bond Donor: 3
H-Bond Acceptor: 5
Rotatable Bond Count: 6
Exact Mass: 287.092436
MonoIsotopic Mass: 287.092436
Topological Polar Surface Area: 92.8
Heavy Atom Count: 19
Complexity: 240
Canonical SMILES: C=CCOC1=C(C=C(C=C1)CC(=O)O)Cl.C(CO)N
InChI: InChI=1S/C11H11ClO3.C2H7NO/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14;3-1-2-4/h2-4,6H,1,5,7H2,(H,13,14);4H,1-3H2
InChIKey of Mervan ethanolamine salt (CAS NO.22131-80-2) : UDHFAAXTCWFTKP-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | ipr-rat LD50:530 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 20 (1970),618. | ||
| 2. | scu-rat LD50:630 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 20 (1970),618. | ||
| 3. | ipr-mus LD50:555 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 20 (1970),618. | ||
| 4. | scu-mus LD50:600 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 20 (1970),618. | ||
| 5. | ivn-mus LD50:585 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 20 (1970),618. |
Safety Profile
Moderately toxic by subcutaneous and intraperitoneal routes. An experimental teratogen. When heated to decomposition it emits toxic fumes of NOx and Cl−.
Specification
Mervan ethanolamine salt (CAS NO.22131-80-2) is also called Alclofenac monoethanolamine complex ; Acetic acid, 4-allyloxy-3-chlorophenyl-, compd. with 2-aminoethanol .