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1-Cyclopentene-1-carboxylic acid, 2-[[(phenylamino)carbonyl]amino]-,ethyl ester structure
1-Cyclopentene-1-carboxylic acid, 2-[[(phenylamino)carbonyl]amino]-,ethyl ester structure

1-Cyclopentene-1-carboxylic acid, 2-[[(phenylamino)carbonyl]amino]-,ethyl ester

Iupac Name:1-isothiocyanato-4-(trifluoromethoxy)benzene
CAS No.:64285-95-6
Molecular Weight:219.181
1. Names and Identifiers
1.1 Name
1-Cyclopentene-1-carboxylic acid, 2-[[(phenylamino)carbonyl]amino]-,ethyl ester
1.2 CAS No.
64285-95-6
1.3 CID
2777338
1.4 Molecular Formula
C11H9NO3 (isomer)
1.5 Inchi
InChI=1S/C8H4F3NOS/c9-8(10,11)13-7-3-1-6(2-4-7)12-5-14/h1-4H
1.6 InChkey
JKSZUQPHKOPVHF-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC(=CC=C1N=C=S)OC(F)(F)F
1.8 Isomers Smiles
C1=CC(=CC=C1N=C=S)OC(F)(F)F
2. Properties
3.1 Density
1.31
3.2 Refractive Index
n20/D 1.541(lit.)
3. Safety and Handling
4.1 Risk Statements
R34
4.2 Safety Statements
S26;S27;S45;S36;S37;S39
4.3 HazardClass
IRRITANT
4.4 PackingGroup
II
4.5 Transport
UN 1760 8/PG 2
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage

Precautionary statement(s)
Prevention

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

P264 Wash ... thoroughly after handling.

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

Response

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/…

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

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

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:219.181g/mol
  • Molecular Formula:C11H9NO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:218.99656941
  • Monoisotopic Mass:218.99656941
  • Complexity:229
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:53.7
  • Heavy Atom Count:14
  • 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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