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Urea,N-[3-[5-(4-fluorophenoxy)-2-furanyl]-1-methyl-2-propyn-1-yl]-N-hydroxy- structure
Urea,N-[3-[5-(4-fluorophenoxy)-2-furanyl]-1-methyl-2-propyn-1-yl]-N-hydroxy- structure

Urea,N-[3-[5-(4-fluorophenoxy)-2-furanyl]-1-methyl-2-propyn-1-yl]-N-hydroxy-

Iupac Name:1-[4-[5-(4-fluorophenoxy)furan-2-yl]but-3-yn-2-yl]-1-hydroxyurea
CAS No.: 141579-67-1
Molecular Weight:304.277
Modify Date.: 2022-11-22 22:16
1. Names and Identifiers
1.1 Name
Urea,N-[3-[5-(4-fluorophenoxy)-2-furanyl]-1-methyl-2-propyn-1-yl]-N-hydroxy-
1.2 Synonyms

(r)-(+)-n-{3-[5-(4-fluorophenoxy)furan-2-yl]-1-methylprop-2-ynyl}-n-hydroxyurea 1-[4-[5-(4-fluorophenoxy)furan-2-yl]but-3-yn-2-yl]-1-hydroxyurea 1-{4-[5-(4-fluorophenoxy)furan-2-yl]but-3-yn-2-yl}-1-hydroxyurea A 78773 A78773 AC1Q5JDN bdbm50029775 D0X9KE HE310311 N-[3-[5-(4-Fluorophenoxy)-2-furanyl]-1-methyl-2-propyn-1-yl]-N-hydroxyurea n-{3-[5-(4-fluorophenoxy)-2-furyl]-1-methylprop-2-ynyl}-n-hydroxyurea n-{3-[5-(4-fluorophenoxy)furan-2-yl]-1-methylprop-2-ynyl}-n-hydroxyurea OPREA1_560784 Urea, N-[3-[5-(4-fluorophenoxy)-2-furanyl]-1-methyl-2-propyn-1-yl]-N-hydroxy- Urea, N-[3-[5-(4-fluorophenoxy)-2-furanyl]-1-methyl-2-propynyl]-N-hydroxy- Urea,N-[3-[5-(4-fluorophenoxy)-2-furanyl]-1-methyl-2-propynyl]-N-hydroxy- (9CI)

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1.3 CAS No.
141579-67-1
1.4 CID
71460
1.5 Molecular Formula
C15H13FN2O4 (isomer)
1.6 Inchi
InChI=1S/C15H13FN2O4/c1-10(18(20)15(17)19)2-5-12-8-9-14(21-12)22-13-6-3-11(16)4-7-13/h3-4,6-10,20H,1H3,(H2,17,19)
1.7 InChIkey
OLZHFFKRBCZHHT-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C#CC1=CC=C(O1)OC2=CC=C(C=C2)F)N(C(=O)N)O
1.9 Isomers Smiles
CC(C#CC1=CC=C(O1)OC2=CC=C(C=C2)F)N(C(=O)N)O
2. Properties
2.1 Density
1.42
2.1 Boiling point
472.9°Cat760mmHg
2.1 Refractive index
1.631
2.1 Flash Point
239.8°C
2.1 PSA
89.92000
2.1 logP
3.23470
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Other Information
4.0 Mesh Entry Terms
A 78773
5. Computational chemical data
  • Molecular Weight: 304.277g/mol
  • Molecular Formula: C15H13FN2O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2
  • Exact Mass: 304.08593506
  • Monoisotopic Mass: 304.08593506
  • Complexity: 453
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 88.9
  • Heavy Atom Count: 22
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBzOQAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHwAUCAAACCzBkAwzDoJQBEDIEKDSGAgCCAAkIAAoiAEOCMicJjKENRqiOyCkxhMMqYfKQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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A 78773;A78773;A-78773
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  • Time: 2022/01/01
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7. Realated Product Infomation