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Home> Encyclopedia > Hot Product Listed 2   > 2-Butenedioic acid,2-fluoro-, (2Z)-
327056-74-6 structure

2-Butenedioic acid,2-fluoro-, (2Z)-

Iupac Name:3-cyano-5-fluorobenzoic acid
CAS No.:327056-74-6
EINECS(EC#): 303-231-8
Molecular Weight:165.123
Molecular Formula:C10H18O (isomer)
Names and Identifiers
Synonyms

2-Butenedioicacid, 2-fluoro-, (Z)- 2-Fluorofumaric acid Fluorofumaric acid Fumaric acid, fluoro- (6CI,8CI)

Inchi
InChI=1S/C8H4FNO2/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3H,(H,11,12)
InChkey
HADZSOZVTCEMNP-UHFFFAOYSA-N
Canonical Smiles
C1=C(C=C(C=C1C(=O)O)F)C#N
Properties
Density
1.424
Melting Point
172-173°C
Boiling Point
514.8°Cat760mmHg
Refractive Index
1.564
Flash Point
415.2°C
HS Code
2926909090
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

Danger

Hazard statement(s)

H301 Toxic if swallowed

H311 Toxic in contact with skin

H331 Toxic if inhaled

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:165.123g/mol
  • Molecular Formula:C10H18O
  • Compound Is Canonicalized:True
  • Exact Mass:165.023
  • Monoisotopic Mass:165.023
  • Complexity:233
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:61.1A^2
  • Heavy Atom Count:12
  • 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: AAADcYByMQAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAACAAADACBmAgwCIAAAgCY BiDSCAAiAAAkAAAAiAEACMgIpjKAFRCAcQAkwAEImY+IyGCOAAACAAAAAAAAAAQAAAAAAAAAAAAA AA==
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