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Home> Hot Product Listed 4   > 4-(HEPTAFLUOROPROPYLTHIO)ANILINE
175205-33-1 structure

4-(HEPTAFLUOROPROPYLTHIO)ANILINE

Iupac Name:1-isothiocyanato-2-(trifluoromethoxy)benzene
CAS No.:175205-33-1
Molecular Weight:219.181
Molecular Formula:C9H7N5 (isomer)
Names and Identifiers
Synonyms

IFLAB-BB F1952-0002

Inchi
InChI=1S/C8H4F3NOS/c9-8(10,11)13-7-4-2-1-3-6(7)12-5-14/h1-4H
InChkey
ZFEJYPIWOGCCFS-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C(=C1)N=C=S)OC(F)(F)F
Properties
Vapour
0.0754mmHg at 25°C
Refractive Index
n20/D 1.543(lit.)
Safety and Handling
Risk Statements
R34
Safety Statements
26-27-36/37/39-45
HazardClass
IRRITANT
Transport
UN 1760 8/PG 2
Reach Info
Computational chemical data
  • Molecular Weight:219.181g/mol
  • Molecular Formula:C9H7N5
  • Compound Is Canonicalized:True
  • Exact Mass:218.997
  • Monoisotopic Mass:218.997
  • Complexity:237
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:53.7A^2
  • Heavy Atom Count:14
  • 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: AAADcYByIYBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwQAAAAACAyBkBAwxoIABACk ACRCRACCCAAgIgAIiAAHbIgOJiKEsZuBMCBkwBEI6AeQQAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAA AA==
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