3D Mol Similar

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

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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

View all

5. Computational chemical data

Molecular Weight: 130.09874g/mol
Molecular Formula: C_₂₇H_₂₈N_₂O_₄
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

1370714-59-2 5-(4'-ethynylbenzo-15-crown-5)-2,2'-bipyridine

675833-40-6 [Pt(4-ethynylbenzo-15-crown-5)(6-C6H4-2,2'-bipyridine)]

1370714-60-5 3-bromo-8-(4'-ethynylbenzo-15-crown-5)-1,10-phenanthroline

675833-39-3 [Pt(4-ethynylbenzo-15-crown-5)2(4,4'-di-tert-butyl-2,2'-bipyridine)]

33577-99-0 methyl 2-ethynylbenzoate

10602-03-6 Ethyl 4-Ethynylbenzoate

192705-28-5 4-Ethynylbenzoic acid

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