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(E)-3-Methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-en-1-yl acetate structure
(E)-3-Methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-en-1-yl acetate structure

(E)-3-Methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-en-1-yl acetate

Iupac Name:triphenylphosphane
CAS No.:603-35-0
Molecular Weight:262.285461
1. Names and Identifiers
1.1 Name
(E)-3-Methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-en-1-yl acetate
1.2 CAS No.
603-35-0
1.3 CID
11776
1.4 Molecular Formula
C15H14O5 (isomer)
1.5 Inchi
InChI=1S/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
1.6 InChkey
RIOQSEWOXXDEQQ-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3
1.8 Isomers Smiles
C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3
2. Properties
3.1 Melting point
78.5-81.5℃
3.1 Refractive index
1.5918 (20 C)
3.1 Vapour pressure
Vapor pressure, Pa at 50 °C: 0.017
3.1 Precise Quality
262.09100
3.1 PSA
13.59000
3.1 logP
3.44480
3. Safety and Handling
4.1 Symbol
GHS07, GHS08
4.1 Signal Word
Warning
4.1 Risk Statements
R22;R43;R53
4.1 Safety Statements
S26;S36/37/39;S61
4.1 Packing Group
O52
4.1 Hazard Declaration
H302-H317-H373
4.1 RIDADR
3077
4.1 Caution Statement
P280
4.1 WGK Germany
2
4.1 RTECS
SZ3500000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1B

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H317 May cause an allergic skin reaction

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

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.

P272 Contaminated work clothing should not be allowed out of the workplace.

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

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

Response

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

P330 Rinse mouth.

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

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

P314 Get medical advice/attention if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:262.285461g/mol
  • Molecular Formula:C15H14O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.6
  • Exact Mass:262.091137476
  • Monoisotopic Mass:262.091137476
  • Complexity:202
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:0
  • Heavy Atom Count:19
  • 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
  • What does Le Chatelier’s principle state? If Rhodium is already complexed to three triphenylphosphine molecules, would it cause ligand exchange or improve the reaction? That depends on what is produced. There are two main transition metals that catalyze the reaction you are are mentioning. Co (cob...
  • The lone pair of phosphorus and the double bonds in benzene looks to be in conjugation. Do the molecule show resonance? If so, how?
  • Triphenylphosphine (IUPAC name: triphenylphosphane) is a common organophosphorus compound with the formula P(C 6 H 5 ) 3 - often abbreviated to PPh 3 or Ph 3 P. It is widely used in the synthesis of organic and organometallic compounds. PPh 3 exists as relatively air stable, colorless crystals at r...
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