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Home> Encyclopedia >   /  Pharmaceutical  /  Pharmaceuticals and Biochemicals  /  Pharmaceutical Intermediates  /  Others  /  Antipyretic Analgesics and NSAIDs
F5033-5914 structure
F5033-5914 structure

F5033-5914

Iupac Name:2-(3-benzoylphenyl)propanoic acid
CAS No.:22071-15-4
Molecular Weight:254.285
1. Names and Identifiers
1.1 Name
F5033-5914
1.2 Synonyms

2-(2-fluorophenoxy)-n-((1-(2-(methylthio)nicotinoyl)piperidin-4-yl)methyl)acetamide AKOS024492422 MCULE-4272105238 MOLPORT-027-599-745 VU0631603-1 ZINC44001451

1.3 CAS No.
22071-15-4
1.4 CID
3825
1.5 Molecular Formula
C14H10Cl2F3N3O2 (isomer)
1.6 Inchi
InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
1.7 InChkey
DKYWVDODHFEZIM-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
1.9 Isomers Smiles
CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
2. Properties
3.1 Melting point
69-71 °C
3.1 Refractive index
1.592
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
254.09400
3.1 PSA
54.37000
3.1 logP
3.10570
3. Safety and Handling
4.1 Symbol
GHS06;
4.1 Signal Word
DANGER
4.1 Risk Statements
R25;R36/37/38
4.1 Safety Statements
26-45-36/37/39
4.1 Packing Group
III
4.1 Hazard Class
6.1(b)
4.1 Hazard Declaration
H301; H315; H319; H335
4.1 RIDADR
25kgs
4.1 Caution Statement
P261-P301 + P310-P305 + P351 + P338
4.1 WGK Germany
3
4.1 RTECS
UE7570000
4. 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

5. Computational chemical data
  • Molecular Weight:254.285g/mol
  • Molecular Formula:C14H10Cl2F3N3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:254.094294304
  • Monoisotopic Mass:254.094294304
  • Complexity:331
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:54.4
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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