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Aluminum, bis(1-methylethyl)-1-propynyl- structure
Aluminum, bis(1-methylethyl)-1-propynyl- structure

Aluminum, bis(1-methylethyl)-1-propynyl-

Iupac Name:1H-indene
CAS No.:95-13-6
Molecular Weight:116.16
1. Names and Identifiers
1.1 Name
Aluminum, bis(1-methylethyl)-1-propynyl-
1.2 CAS No.
95-13-6
1.3 CID
7219
1.4 Molecular Formula
C8H4F3O2S.Na (isomer)
1.5 Inchi
InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2
1.6 InChkey
YBYIRNPNPLQARY-UHFFFAOYSA-N
1.7 Canonical Smiles
C1C=CC2=CC=CC=C21
1.8 Isomers Smiles
C1C=CC2=CC=CC=C21
2. Properties
3.1 Melting point
-5--3℃
3.1 Refractive index
1.567-1.572
3.1 Vapour pressure
1.10 mmHg
3.1 Precise Quality
116.06300
3.1 PSA
0.00000
3.1 logP
2.25590
3. Safety and Handling
4.1 Symbol
GHS02, GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
R10;R65
4.1 Safety Statements
S23;S24/25;S62
4.1 Packing Group
III
4.1 Hazard Class
3
4.1 Hazard Declaration
H226-H304
4.1 RIDADR
UN 3295
4.1 Caution Statement
P301 + P310-P331
4.1 WGK Germany
1
4.1 RTECS
NK8225000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Aspiration hazard, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H226 Flammable liquid and vapour

H304 May be fatal if swallowed and enters airways

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

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

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

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

P331 Do NOT induce vomiting.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

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:116.16g/mol
  • Molecular Formula:C8H4F3O2S.Na
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:116.062600255
  • Monoisotopic Mass:116.062600255
  • Complexity:124
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:0
  • 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
6. Question & Answer
  • Answer key says that A is the most basic site but I don’t understand the concept behind that. To assess the basic site, I’d normally look at the molecule as is and assess the current stability of the atom in question. The least stable would be my strongest base. Looking at this question both the ...
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