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Carbamic acid, [4-(hexyloxy)phenyl]-,1-(methoxymethyl)-2-(4-methyl-1-piperazinyl)ethyl ester structure
Carbamic acid, [4-(hexyloxy)phenyl]-,1-(methoxymethyl)-2-(4-methyl-1-piperazinyl)ethyl ester structure

Carbamic acid, [4-(hexyloxy)phenyl]-,1-(methoxymethyl)-2-(4-methyl-1-piperazinyl)ethyl ester

Iupac Name:1,3,5-triazinane-2,4,6-trione
CAS No.:108-80-5
Molecular Weight:129.07400
1. Names and Identifiers
1.1 Name
Carbamic acid, [4-(hexyloxy)phenyl]-,1-(methoxymethyl)-2-(4-methyl-1-piperazinyl)ethyl ester
1.2 CAS No.
108-80-5
1.3 CID
7956
1.4 Molecular Formula
C7H10O3 (isomer)
1.5 Inchi
InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
1.6 InChkey
ZFSLODLOARCGLH-UHFFFAOYSA-N
1.7 Canonical Smiles
C1(=O)NC(=O)NC(=O)N1
1.8 Isomers Smiles
C1(=O)NC(=O)NC(=O)N1
2. Properties
3.1 Melting point
360 °C
3.1 Refractive index
1.748
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
129.01700
3.1 PSA
98.58000
3.1 logP
-2.24850
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26-S37/39
4.1 Packing Group
Z01
4.1 RIDADR
UN 3389 6.1/PG 1
4.1 WGK Germany
3
4.1 RTECS
XZ1800000
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:129.07400g/mol
  • Molecular Formula:C7H10O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.2
  • Exact Mass:129.01744097
  • Monoisotopic Mass:129.01744097
  • Complexity:136
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:87.3
  • Heavy Atom Count:9
  • 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
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