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Home> Hot Product Listed Z   > ZINC25190621
76839-21-9 structure

ZINC25190621

Iupac Name:(4-phenoxyphenyl)thiourea
CAS No.:76839-21-9
Molecular Weight:244.312
Molecular Formula:C21H27N5O3S (isomer)
Names and Identifiers
Synonyms

7-({[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}methyl)-3-methyl-5h-[1,3]thiazolo[3,2-a]pyrimidin-5-one AKOS016995227 MCULE-3536778330 MOLPORT-009-237-237 T6880621 Z16688123

Inchi
InChI=1S/C13H12N2OS/c14-13(17)15-10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H3,14,15,17)
InChkey
SSZWMEWZRURHTK-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=S)N
Properties
Melting Point
175 °C
Refractive Index
1.705
Safety and Handling
Risk Statements
R22
Safety Statements
S22;S36/37
HazardClass
6.1
PackingGroup
III
Transport
2811
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 76839-21-9 EC: ZINC25190621 ·ECHA C&L Inventory for CAS: CAS: 76839-21-9 EC: ZINC25190621
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:244.312g/mol
  • Molecular Formula:C21H27N5O3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.4
  • Exact Mass:244.067
  • Monoisotopic Mass:244.067
  • Complexity:246
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:79.4A^2
  • Heavy Atom Count:17
  • 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: AAADccBzIABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQAAAACAyBkAAxxoLABACE ACRCQACCCAAhIgkIiAAGbIiMJiLEsZuGOCjk0BNI6CewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAA AA==
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