Molecular Structure of Ammonium, (3-hydroxy-p-tolyl)trimethyl-, chloride, methylcarbamate (CAS NO. 64050-03-9):
IUPAC Name: Trimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium chloride
Molecular Formula: C12H19ClN2O2
Molecular Weight: 258.744460 g/mol
H-Bond Donor: 1
H-Bond Acceptor: 3
Canonical SMILES: CC1=C(C=C(C=C1)[N+](C)(C)C)OC(=O)NC.[Cl-]
InChI: InChI=1S/C12H18N2O2.ClH/c1-9-6-7-10(14(3,4)5)8-11(9)16-12(15)13-2;/h6-8H,1-5H3;1H
InChIKey: LBOSMHKJTZZPKO-UHFFFAOYSA-N
Freely Rotating Bonds: 3
Polar Surface Area of Ammonium, (3-hydroxy-p-tolyl)trimethyl-, chloride, methylcarbamate (CAS NO. 64050-03-9): 29.54 Å2
1. | orl-rat LD50:2500 µg/kg | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) PB158-508 . | ||
2. | ipr-rat LD50:78 µg/kg | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) PB158-508 . | ||
3. | scu-rat LD50:100 µg/kg | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) PB158-508 . | ||
4. | ipr-mus LD50:88 µg/kg | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) PB158-508 . | ||
5. | scu-mus LD50:64 µg/kg | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) PB158-508 . | ||
6. | ivn-mus LD50:35 µg/kg | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) PB158-508 . | ||
7. | scu-dog LDLo:2 mg/kg | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) PB158-508 . | ||
8. | imp-mky LDLo:50 µg/kg | NTIS** National Technical |
A deadly poison by ingestion, intraperitoneal, subcutaneous, intravenous, and implantation routes. When heated to decomposition it emits very toxic fumes of NOx and Cl−. See also CARBAMATES and ESTERS.
Ammonium, (3-hydroxy-p-tolyl)trimethyl-, chloride, methylcarbamate with cas registry number of 64050-03-9 is also called for Ammonium, (3-(methylcarbamoyloxy)-p-tolyl)trimethyl-, chloride ; Carbamic acid, N-methyl-, 2-methyl-5-dimethylaminophenyl ester, methochloride ; Carbamic acid, methyl-, 5-(trimethylammonio)-o-tolyl ester, chloride ; TL-1236 .
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