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4'-ethynylbenzo-15-crown-5 structure
4'-ethynylbenzo-15-crown-5 structure

4'-ethynylbenzo-15-crown-5

Iupac Name:2-methylidenebutanedioic acid
CAS No.: 97-65-4
Molecular Weight:130.09874
Modify Date.: 2022-04-01 18:29
1. Names and Identifiers
1.1 Name
4'-ethynylbenzo-15-crown-5
1.2 Synonyms

1,4,7,10,13-Benzopentaoxacyclopentadecin, 15-ethynyl-2,3,5,6,8,9,11,12-octahydro- 15-ethynyl-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-pentaoxabenzocyclopentadecene 15-ethynyl-2,3,5,6,8,9,11,12-octahydrobenzo[b][1,4,7,10,13]pentaoxacyclopentadecine 4'-ethynylbenzo-15-crown-5

1.3 CAS No.
97-65-4
1.4 CID
811
1.5 Molecular Formula
C27H28N2O4 (isomer)
1.6 Inchi
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
1.7 InChkey
LVHBHZANLOWSRM-UHFFFAOYSA-N
1.8 Canonical Smiles
C=C(CC(=O)O)C(=O)O
1.9 Isomers Smiles
C=C(CC(=O)O)C(=O)O
2. Properties
3.1 Melting point
166-167℃
3.1 Refractive index
1.4980 (estimate)
3.1 Vapour pressure
0.0000115 Pa (20 °C)
3.1 Precise Quality
130.02700
3.1 PSA
74.60000
3.1 logP
0.10190
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S36
4.1 Hazard Declaration
H315-H319-H335
4.1 RIDADR
无资料?
4.1 Caution Statement
P261-P305 + P351 + P338
4.1 WGK Germany
1
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 130.09874g/mol
  • Molecular Formula: C27H28N2O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: -0.1
  • Exact Mass: 130.02660867
  • Monoisotopic Mass: 130.02660867
  • Complexity: 158
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 74.6
  • Heavy Atom Count: 9
  • 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: AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACAgAAACAAAAgCIAgDSCAAAAAAgAAAAAAEAAEgABBAAAQAAQAAEQAAAEIBDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation