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4-benzoyl-1-methylpiperidin-4-yl 4-methoxybenzoate structure
4-benzoyl-1-methylpiperidin-4-yl 4-methoxybenzoate structure

4-benzoyl-1-methylpiperidin-4-yl 4-methoxybenzoate

Iupac Name:6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CAS No.:1744-22-5
Molecular Weight:234.196
1. Names and Identifiers
1.1 Name
4-benzoyl-1-methylpiperidin-4-yl 4-methoxybenzoate
1.2 Synonyms

(4-benzoyl-1-methylpiperidin-4-yl) 4-methoxybenzoate 4-Methoxybenzoic acid 4-benzoyl-1-methyl-4-piperidinyl ester conjugate monoacid 71266-46-1 AC1L1ASG Benzoic acid, 4-methoxy-, 4-benzoyl-1-methyl-4-piperidinyl ester, conjugate monoacid DTXSID80221438

1.3 CAS No.
1744-22-5
1.4 CID
5070
1.5 Molecular Formula
C7H8N2O4 (isomer)
1.6 Inchi
InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
1.7 InChkey
FTALBRSUTCGOEG-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N
2. 3D Conformer
3. Properties
3.1 Melting Point
116-118°C
3.2 Vapour
0.00145mmHg at 25°C
3.3 Flash Point
283.4°C
4. Safety and Handling
4.1 Risk Statements
R25
4.2 Safety Statements
S45
4.3 HazardClass
IRRITANT
4.4 PackingGroup
II
4.5 Transport
UN 2811
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:234.196g/mol
  • Molecular Formula:C7H8N2O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.6
  • Exact Mass:234.007
  • Monoisotopic Mass:234.007
  • Complexity:238
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:76.4A^2
  • Heavy Atom Count:15
  • 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: AAADcYBzIYBAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHwQQAAAACAyB1hAx17JIFAik ASRiZACD+KlhKjlImDw2bJiMJqLksZuEMChkwBNI6CewQAAAAEAABAAAAQAAgAAIAAACAAAAAAAA AA==
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