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| CAS No.: | 94110-08-4 |
|---|---|
| Name: | (2-dimethylamino)ethyl 3-amino-4-chlorobenzoate monohydrochloride |
| Molecular Structure: | |
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|
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| Formula: | C11H15 Cl N2 O2 . Cl H |
| Molecular Weight: | 279.19 |
| Synonyms: | Benzoicacid, 3-amino-4-chloro-, 2-(dimethylamino)ethyl ester, monohydrochloride (9CI);Benzoic acid, 3-amino-4-chloro-, 2-dimethylaminoethyl ester, hydrochloride(6CI); Clormecaine hydrochloride |
| Density: | g/cm3 |
| Boiling Point: | 358.2°Cat760mmHg |
| Flash Point: | 170.5°C |
| Safety: | Moderately toxic by ingestion and other routes. When heated to decomposition it emits toxic fumes of NOx and HCl. See also ESTERS. |
| PSA: | 55.56000 |
| LogP: | 3.02380 |
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Chemistry
Molecule structure of 3-Amino-4-chlorobenzoic acid 2-((dimethylamino)ethyl) ester hydrochloride (CAS NO.94110-08-4) :
IUPAC Name: 2-(3-amino-4-chlorobenzoyl)oxyethyl-dimethylazanium chloride
Molecular Weight: 279.16294 g/mol
Molecular Formula: C11H16Cl2N2O2
Boiling Point: 358.2 °C at 760 mmHg
Flash Point: 170.5 °C
Enthalpy of Vaporization: 60.37 kJ/mol
Vapour Pressure: 2.58E-05 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 4
Rotatable Bond Count: 5
Exact Mass: 278.058883
MonoIsotopic Mass: 278.058883
Topological Polar Surface Area: 56.8
Heavy Atom Count: 17
Complexity: 236
Canonical SMILES: C[NH+](C)CCOC(=O)C1=CC(=C(C=C1)Cl)N.[Cl-]
InChI: InChI=1S/C11H15ClN2O2.ClH/c1-14(2)5-6-16-11(15)8-3-4-9(12)10(13)7-8;/h3-4,7H,5-6,13H2,1-2H3;1H
InChIKey: ORTUJXQCDMPHBM-UHFFFAOYSA-N
EINECS: 302-547-3
Toxicity Data With Reference
| 1. | orl-mus LD50:2480 mg/kg | BCFAAI Bollettino Chimico Farmaceutico. 97 (1958),457. | ||
| 2. | ipr-mus LD50:880 mg/kg | BCFAAI Bollettino Chimico Farmaceutico. 97 (1958),457. | ||
| 3. | unr-mam LD50:880 mg/kg | FRPSAX Farmaco, Edizione Scientifica. 13 (1958),574. |
Safety Profile
Moderately toxic by ingestion and other routes. When heated to decomposition it emits toxic fumes of NOx and HCl. See also ESTERS.
Specification
3-Amino-4-chlorobenzoic acid 2-((dimethylamino)ethyl) ester hydrochloride (CAS NO.94110-08-4) is also called 3-Amino-4-cloro-benzoato di dimetilaminoetile cloridrato ; 4-Cloro-3-aminobenzoato di dimetilaminoetile cloridrato ; REC 1-0060 ; (2-Dimethylamino)ethyl 3-amino-4-chlorobenzoate monohydrochloride ; Benzoic acid, 3-amino-4-chloro-, 2-((dimethylamino)ethyl) ester, monohydrochloride . 3-Amino-4-chlorobenzoic acid 2-((dimethylamino)ethyl) ester hydrochloride (CAS NO.94110-08-4) is moderate toxic. It is flammable. It will produce toxic nitrogen oxide and hydrogen chloride fumes when buring. So the storage environment should be ventilate, low-temperature and dry.