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

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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

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6. Computational chemical data

Molecular Weight：448.388g/mol
Molecular Formula：C_₇H_₁₃NO_₅
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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