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ZINC66825736 structure
ZINC66825736 structure

ZINC66825736

Iupac Name:3-methyl-2-pent-2-enylcyclopent-2-en-1-one
CAS No.:488-10-8
Molecular Weight:164.248
1. Names and Identifiers
1.1 Name
ZINC66825736
1.2 Synonyms

1-(2-{[3-chloro-4-(1h-pyrazol-1-yl)phenyl]amino}acetyl)-3-ethylurea 1-(2-{[3-chloro-4-(pyrazol-1-yl)phenyl]amino}acetyl)-3-ethylurea MCULE-5285410353 MOLPORT-020-149-524 Z1070476488

1.3 CAS No.
488-10-8
1.4 CID
1549018
1.5 Molecular Formula
C15H16N2O4S (isomer)
1.6 Inchi
InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-
1.7 InChkey
XMLSXPIVAXONDL-PLNGDYQASA-N
1.8 Canonical Smiles
CCC=CCC1=C(CCC1=O)C
1.9 Isomers Smiles
CC/C=C\CC1=C(CCC1=O)C
2. Properties
3.1 Melting point
203 - 205
3.1 Refractive index
1.498
3.1 Vapour pressure
0.0567mmHg at 25°C
3.1 Precise Quality
164.12000
3.1 PSA
17.07000
3.1 logP
3.02210
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S37/39
4.1 Packing Group
II; III
4.1 Hazard Class
4.1
4.1 Hazard Declaration
H315-H319-H335
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P261-P305 + P351 + P338
4.1 WGK Germany
2
4.1 RTECS
GY7301000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:164.248g/mol
  • Molecular Formula:C15H16N2O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.2
  • Exact Mass:164.120115130
  • Monoisotopic Mass:164.120115130
  • Complexity:233
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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