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N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfanyl]propanamide structure
N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfanyl]propanamide structure

N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfanyl]propanamide

Iupac Name:undecanedioic acid
CAS No.: 1852-04-6
Molecular Weight:216.2741
Modify Date.: 2022-02-11 09:14
1. Names and Identifiers
1.1 Name
N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfanyl]propanamide
1.2 CAS No.
1852-04-6
1.3 CID
15816
1.4 Molecular Formula
C19H16O2 (isomer)
1.5 Inchi
InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)
1.6 InChkey
LWBHHRRTOZQPDM-UHFFFAOYSA-N
1.7 Canonical Smiles
C(CCCCC(=O)O)CCCCC(=O)O
1.8 Isomers Smiles
C(CCCCC(=O)O)CCCCC(=O)O
2. Properties
3.1 Density
1.2±0.1 g/cm3 (Predicted)
3.1 Melting point
108-110℃
3.1 Refractive index
1.673
3.1 Flash Point
224.8±28.7 C (Predicted)
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
216.13600
3.1 PSA
74.60000
3.1 logP
2.66650
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S36
4.1 RIDADR
25kgs
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 216.2741g/mol
  • Molecular Formula: C19H16O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 216.13615911
  • Monoisotopic Mass: 216.13615911
  • Complexity: 169
  • Rotatable Bond Count: 10
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 74.6
  • Heavy Atom Count: 15
  • 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: AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation