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

3D Mol Similar

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

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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

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5. Computational chemical data

Molecular Weight：176.215g/mol
Molecular Formula：C_₄₂H_₃₂O_₉
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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