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Home> Hot Product Listed Z   > ZINC59298313
22071-15-4 structure

ZINC59298313

Iupac Name:2-(3-benzoylphenyl)propanoic acid
CAS No.:22071-15-4
Molecular Weight:254.285
Molecular Formula:C12H15N5O2 (isomer)
Names and Identifiers
Synonyms

AKOS008701529 BG00703348 MOLPORT-010-161-629 n-(3-acetylphenyl)-3-ethoxy-5-phenylthiophene-2-carboxamide Z498039432

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)
InChkey
DKYWVDODHFEZIM-UHFFFAOYSA-N
Canonical Smiles
CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O
Properties
Melting Point
69-71 °C
Vapour
0mmHg at 25°C
Refractive Index
1.592
HS Code
29183000
Safety and Handling
Risk Statements
R25;R36/37/38
Safety Statements
26-45-36/37/39
HazardClass
6.1(b)
Hazard Note
H301; H315; H319; H335
PackingGroup
III
Transport
25kgs
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 22071-15-4 EC: ZINC59298313 ·ECHA C&L Inventory for CAS: CAS: 22071-15-4 EC: ZINC59298313
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

Computational chemical data
  • Molecular Weight:254.285g/mol
  • Molecular Formula:C12H15N5O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.1
  • Exact Mass:254.094
  • Monoisotopic Mass:254.094
  • Complexity:331
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:54.4A^2
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQSAmAAyCIAAAgCI AqDSCAACAAAkAAAIiAEAAMgIIDKAFRCAYQAkwAEIiYeIyPCOgAACAAAAAAAAAAQAAAAAAAAAAAAA AA==
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