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T6640782 structure
T6640782 structure

T6640782

Iupac Name:3-phenyl-7-propan-2-yloxychromen-4-one
CAS No.: 35212-22-7
Molecular Weight:280.31784
Modify Date.: 2022-04-14 08:10
1. Names and Identifiers
1.1 Name
T6640782
1.2 Synonyms

1-(2-hydroxy-3-phenoxypropyl)-3-(6-methoxypyridin-3-yl)urea MCULE-4470410999 MOLPORT-009-553-182 Z433979500

1.3 CAS No.
35212-22-7
1.4 CID
3747
1.5 Molecular Formula
C16H19FN2OS (isomer)
1.6 Inchi
InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
1.7 InChkey
SFBODOKJTYAUCM-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3
1.9 Isomers Smiles
CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3
2. Properties
3.1 Melting point
114-118℃
3.1 Refractive index
1.592
3.1 Precise Quality
280.11000
3.1 PSA
39.44000
3.1 logP
4.24720
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 RIDADR
OTH
4.1 WGK Germany
2
4.1 RTECS
DJ3100500
4. 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

5. Computational chemical data
  • Molecular Weight: 280.31784g/mol
  • Molecular Formula: C16H19FN2OS
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4
  • Exact Mass: 280.109944368
  • Monoisotopic Mass: 280.109944368
  • Complexity: 407
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 35.5
  • Heavy Atom Count: 21
  • 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: AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAAAAAADBSgmAIyBoAABACIAqBSAAACCAAkIAAIiAEGCMgMJzaENRqCOWCl4BUIqYeI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==