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Cyclopentanone,2-[(3-chlorophenyl)methylene]-5-[[4-(dimethylamino)phenyl]methylene]- structure
Cyclopentanone,2-[(3-chlorophenyl)methylene]-5-[[4-(dimethylamino)phenyl]methylene]- structure

Cyclopentanone,2-[(3-chlorophenyl)methylene]-5-[[4-(dimethylamino)phenyl]methylene]-

Iupac Name:3,4,5-trifluorophenol
CAS No.:99627-05-1
Molecular Weight:148.084
1. Names and Identifiers
1.1 Name
Cyclopentanone,2-[(3-chlorophenyl)methylene]-5-[[4-(dimethylamino)phenyl]methylene]-
1.2 CAS No.
99627-05-1
1.3 CID
2777943
1.4 Molecular Formula
C63H63Cl2P3Ru (isomer)
1.5 Inchi
InChI=1S/C6H3F3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H
1.6 InChkey
ZRTWIJKGTUGZJY-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=C(C=C(C(=C1F)F)F)O
1.8 Isomers Smiles
C1=C(C=C(C(=C1F)F)F)O
2. Properties
3.1 Density
0.92
3.1 Melting point
52-55℃
3.1 Refractive index
1.471
3.1 Precise Quality
148.01400
3.1 PSA
20.23000
3.1 logP
1.80950
3. Safety and Handling
4.1 Risk Statements
R22;R34;R51/53
4.1 Safety Statements
S26;S36/37/39;S45;S60
4.1 Packing Group
III
4.1 Hazard Class
3
4.1 RIDADR
UN 3261
4.1 WGK Germany
2
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin corrosion, Category 1B

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H314 Causes severe skin burns and eye damage

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

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

P273 Avoid release to the environment.

Response

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

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

P330 Rinse mouth.

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

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

P363 Wash contaminated clothing before reuse.

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

P310 Immediately call a POISON CENTER/doctor/\u2026

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

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:148.084g/mol
  • Molecular Formula:C63H63Cl2P3Ru
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:148.01359920
  • Monoisotopic Mass:148.01359920
  • Complexity:108
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:20.2
  • Heavy Atom Count:10
  • 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
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