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Z763182876 structure
Z763182876 structure

Z763182876

Iupac Name:tetradecanoic acid
CAS No.: 544-63-8
Molecular Weight:228.37092
Modify Date.: 2022-04-11 01:50
1. Names and Identifiers
1.1 Name
Z763182876
1.2 Synonyms

1-(3,4-dichlorophenyl)-3-(1-ethylpiperidin-3-yl)urea MCULE-1964768625 MOLPORT-027-694-585

1.3 CAS No.
544-63-8
1.4 CID
11005
1.5 Molecular Formula
C20H20F2N2O3 (isomer)
1.6 Inchi
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
1.7 InChkey
TUNFSRHWOTWDNC-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCCCCCCCCCCCC(=O)O
1.9 Isomers Smiles
CCCCCCCCCCCCCC(=O)O
2. Properties
3.1 Melting point
54-55℃
3.1 Refractive index
1.4305 (20 C)
3.1 Vapour pressure
1 mm Hg at 288 ° F ; 5 mm Hg at 345° F; 760 mm Hg at 604° F (NTP, 1992)
3.1 Precise Quality
228.20900
3.1 PSA
37.30000
3.1 logP
4.77210
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 Hazard Declaration
H315
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
-
4.1 RTECS
QH4375000
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: 228.37092g/mol
  • Molecular Formula: C20H20F2N2O3
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 228.208930132
  • Monoisotopic Mass: 228.208930132
  • Complexity: 155
  • Rotatable Bond Count: 12
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 37.3
  • Heavy Atom Count: 16
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==