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N-(4-Fluoro-3-((trifluoromethyl)thio)phenyl)-N-(2-hydroxy-1,1-bis(hydroxymethyl)ethyl)urea structure
N-(4-Fluoro-3-((trifluoromethyl)thio)phenyl)-N-(2-hydroxy-1,1-bis(hydroxymethyl)ethyl)urea structure

N-(4-Fluoro-3-((trifluoromethyl)thio)phenyl)-N-(2-hydroxy-1,1-bis(hydroxymethyl)ethyl)urea

Iupac Name:7-methoxy-3,4-dihydro-2H-naphthalen-1-one
CAS No.:6836-19-7
Molecular Weight:176.215
1. Names and Identifiers
1.1 Name
N-(4-Fluoro-3-((trifluoromethyl)thio)phenyl)-N-(2-hydroxy-1,1-bis(hydroxymethyl)ethyl)urea
1.2 Synonyms

1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]urea AC1MIHSJ LS-160280 N-(4-Fluoro-3-((trifluoromethyl)thio)phenyl)-N'-(2-hydroxy-1,1-bis(hydroxymethyl)ethyl)urea N-[4-Fluoro-3-[(trifluoromethyl)thio]phenyl]-N′-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]urea Urea, N-(4-fluoro-3-((trifluoromethyl)thio)phenyl)-N'-(2-hydroxy-1,1-bis(hydroxymethyl)ethyl)- Urea, N-[4-fluoro-3-[(trifluoromethyl)thio]phenyl]-N′-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]-

1.3 CAS No.
6836-19-7
1.4 CID
81276
1.5 Molecular Formula
C42H32O9 (isomer)
1.6 Inchi
InChI=1S/C11H12O2/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9/h5-7H,2-4H2,1H3
1.7 InChkey
GABLTKRIYDNDIN-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=CC2=C(CCCC2=O)C=C1
1.9 Isomers Smiles
COC1=CC2=C(CCCC2=O)C=C1
2. Properties
3.1 Melting point
59-63℃
3.1 Refractive index
1.548
3.1 Flash Point
305.8°C
3.1 Precise Quality
176.08400
3.1 PSA
26.30000
3.1 logP
2.21420
3. Safety and Handling
4.1 Risk Statements
R20/21/22
4.1 Safety Statements
S22;S24/25
4.1 WGK Germany
3
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:176.215g/mol
  • Molecular Formula:C42H32O9
  • Compound Is Canonicalized:True
  • XLogP3-AA:2
  • Exact Mass:176.083729621
  • Monoisotopic Mass:176.083729621
  • Complexity:200
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:13
  • 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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