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Home> Encyclopedia >   /  Central Nervous System Agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediates  /  Vitamins, Amino Acids and Coenzymes
Carbonochloridic acid,2,2,2-trifluoroethyl ester structure
Carbonochloridic acid,2,2,2-trifluoroethyl ester structure

Carbonochloridic acid,2,2,2-trifluoroethyl ester

Iupac Name:7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CAS No.:129722-12-9
Molecular Weight:448.388
1. Names and Identifiers
1.1 Name
Carbonochloridic acid,2,2,2-trifluoroethyl ester
1.2 Synonyms

2,2,2-Trifluoroethyl carbonochloridate 2,2,2-Trifluoroethyl chloroformate Carbonochloridic acid, 2,2,2-trifluoroethyl ester

1.3 CAS No.
129722-12-9
1.4 CID
60795
1.5 Molecular Formula
C7H13NO5 (isomer)
1.6 Inchi
InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
1.7 InChkey
CEUORZQYGODEFX-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl
2. 3D Conformer
3. Properties
3.1 Melting Point
139℃
3.2 Vapour
1.38E-16mmHg at 25°C
3.3 Refractive Index
1.593
4. Safety and Handling
4.1 Risk Statements
11-20/21/22-36
4.2 Safety Statements
16-36/37
4.3 Hazard Note
H302; H413
4.4 Transport
UN 1993C 3 / PGIII
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:448.388g/mol
  • Molecular Formula:C7H13NO5
  • Compound Is Canonicalized:True
  • Exact Mass:447.148
  • Monoisotopic Mass:447.148
  • Complexity:559
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:44.8A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7MAAGAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgIQAAAADA7hmCYwxoPABACI AiVSUACCCAAhJwAIikEObogMZjLFs5vWOCjm1BnI6Ae42aOeIAAAAgICABRAAAAEBAQAKAAAAAAA AA==
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