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Sulfuric acid, hexyl octyl ester structure
Sulfuric acid, hexyl octyl ester structure

Sulfuric acid, hexyl octyl ester

Iupac Name:cyclopenta-1,3-diene;iron(2+)
CAS No.:102-54-5
Molecular Weight:186.03
1. Names and Identifiers
1.1 Name
Sulfuric acid, hexyl octyl ester
1.2 CAS No.
102-54-5
1.3 CID
7611
1.4 Molecular Formula
C15H10ClN3O (isomer)
1.5 Inchi
InChI=1S/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2
1.6 InChkey
KTWOOEGAPBSYNW-UHFFFAOYSA-N
1.7 Canonical Smiles
[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]
1.8 Isomers Smiles
[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]
2. Properties
3.1 Melting point
172-174 °C(lit.)
3.1 Refractive index
1.4465 (20 C)
3.1 Vapour pressure
0.03 mm Hg ( 40 °C)
3.1 Precise Quality
186.01300
3.1 PSA
0.00000
3.1 logP
2.04050
3. Safety and Handling
4.1 Risk Statements
11-22-51/53-2017/11/22
4.1 Safety Statements
61-22-24/25
4.1 Packing Group
II
4.1 Hazard Class
4.1
4.1 RIDADR
UN 1325 4.1/PG 2
4.1 WGK Germany
2
4.1 RTECS
LK0700000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable solids, Category 1

Acute toxicity - Oral, Category 4

Acute toxicity - Inhalation, Category 4

Reproductive toxicity, Category 1B

Specific target organ toxicity \u2013 repeated exposure, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H228 Flammable solid

H302+H332 Harmful if swallowed or if inhaled

H361 Suspected of damaging fertility or the unborn child

H373 May cause damage to organs through prolonged or repeated exposure

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

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

P240 Ground and bond container and receiving equipment.

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

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

P264 Wash ... thoroughly after handling.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

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

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

P273 Avoid release to the environment.

Response

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

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

Storage

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:186.03g/mol
  • Molecular Formula:C15H10ClN3O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:186.013186
  • Monoisotopic Mass:186.013186
  • Complexity:11.6
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:0
  • Heavy Atom Count:11
  • 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:3
6. Question & Answer
  • Denticity, as a concept, only applies to the ligands in a complex, so you'd talk about ammonia, for example, being a monodentate ligand. Ferrocene has two cyclopentadienyl ligands. Unlike a ligand like oxalate, which has two non-contiguous atoms which bind to the metal, cyclopentadienyl has five co...
  • How are the 10 vertical bonds in Ferrocene (sandwich structure) connected, by what type of bonds? What is the real structure of ferrocene? Concerning the 10 vertical extra long bonds?
  • Can anyone explain why the acylation of ferrocene produces the following results: Ferrocene + acetic anhydride + AlCl3 ==> mono-acylated ferrocene but: Ferrocene + acetyl chloride + AlCl3 ==> di-acylated ferrocene (an acyl group on each ring). I have seen various statements confirming this, b...
  • Ferrocene has two structure 1 and 2.It is bonded to an aromatic ion cyclopentadienyl anion.Aromatic species such as benzene , cyclopentadienyl anion undergo electrophilic aromtic substitutions. Then,will Ferrocene undergo electrophilic aromtic substitution ? Which conformer between 1 and 2, would p...
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