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Home> Hot Product Listed 6   > 68966-57-4
824-75-9 structure

68966-57-4

Iupac Name:4-fluorobenzamide
CAS No.:824-75-9
Molecular Weight:139.129
Molecular Formula:C7H16CLN5O4 (isomer)
Names and Identifiers
Synonyms

(2-HYDROXYETHYL)[2-(STEAROYLOXY)ETHYL]AMMONIUM ACETATE 2-hydroxyethyl(2-octadecanoyloxyethyl)azanium acetate AC1MI5KN AG-G-67638

Inchi
InChI=1S/C7H6FNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
InChkey
VNDHYTGVCGVETQ-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC=C1C(=O)N)F
Properties
Density
1.596
Melting Point
154-158℃
Refractive Index
1.475
Flash Point
360.4 °C
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S37/39
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 824-75-9 EC: 68966-57-4 ·ECHA C&L Inventory for CAS: CAS: 824-75-9 EC: 68966-57-4
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

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:139.129g/mol
  • Molecular Formula:C7H16CLN5O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.9
  • Exact Mass:139.043
  • Monoisotopic Mass:139.043
  • Complexity:130
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:43.1A^2
  • Heavy Atom Count:10
  • 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: AAADcYBiIQAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAQAAAADACBmAgwAIBAAACI AiFSEACCAAAkAAAIiAEABMgIIDKAlRGAIQBggAAIiYcYiACOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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