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2,2,3,3,4,4-hexafluoro-1,5-diiodopentane structure
2,2,3,3,4,4-hexafluoro-1,5-diiodopentane structure

2,2,3,3,4,4-hexafluoro-1,5-diiodopentane

CAS No.:51-34-3
Molecular Weight:303.35
1. Names and Identifiers
1.1 Name
2,2,3,3,4,4-hexafluoro-1,5-diiodopentane
1.2 Synonyms

2,2,3,3,4,4-hexafluoro-1,5-diiodo-pentane AC1L6Q3M AC1Q4HVP CTK1C5800 DTXSID30297204 nsc114707

1.3 CAS No.
51-34-3
1.4 CID
3000322
1.5 Molecular Formula
C38H52N4 (isomer)
1.6 Inchi
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1
1.7 InChkey
STECJAGHUSJQJN-USLFZFAMSA-N
1.8 Canonical Smiles
CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4
1.9 Isomers Smiles
CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4
2. 3D Conformer
3. Properties
3.1 Melting Point
59 ºC
3.2 Refractive Index
1.5022 (estimate)
4. Safety and Handling
4.1 Risk Statements
26/27/28
4.2 Safety Statements
25-45
4.3 Transport
UN 1544PSN2 6.1 / PGII
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

Acute toxicity - Dermal, Category 1

Acute toxicity - Inhalation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

H310 Fatal in contact with skin

H330 Fatal if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P262 Do not get in eyes, on skin, or on clothing.

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

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P310 Immediately call a POISON CENTER/doctor/\u2026

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P320 Specific treatment is urgent (see ... on this label).

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:303.35g/mol
  • Molecular Formula:C38H52N4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:303.14705815
  • Monoisotopic Mass:303.14705815
  • Complexity:418
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:62.3
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
8. Question & Answer
  • Is scopolamine extracted with methanol or acetone from Datura or Brugmansia scopolamine free base or scopolamine hydrobromide? If you take a look at the Wikipedia page for hyoscine , the Synonyms part lists scopolamine hydrobromide as a synonym for hyoscine even though neither molecular structure n...
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