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Home> Hot Product Listed B   > Butanoic acid, 2-(phenylmethylene)-, methyl ester, (E)-
78330-21-9 structure

Butanoic acid, 2-(phenylmethylene)-, methyl ester, (E)-

CAS No.:78330-21-9
Molecular Weight:438.99108
Molecular Formula:C13H13CLN2 (isomer)
Names and Identifiers
Synonyms

DTXSID50707178 methyl 2-(phenylmethylidene)butanoate methyl 2-benzylidenebutanoate SCHEMBL5284839

Inchi
InChI=1S/C29H27ClN2/c1-3-31(4-2)23-20-18-22(19-21-23)29(30)25-14-8-10-16-27(25)32(24-12-6-5-7-13-24)28-17-11-9-15-26(28)29/h5-21H,3-4H2,1-2H3
Canonical Smiles
CCN(CC)C1=CC=C(C=C1)C2(C3=CC=CC=C3N(C4=CC=CC=C42)C5=CC=CC=C5)Cl
Properties
Refractive Index
n20/D 1.461(lit.)
Safety and Handling
Safety Statements
RIDADR 3082WGK Germany 2 RTECS YD4571000 HazardClass 9PackingGroup III
HazardClass
9
PackingGroup
III
Transport
3082
Reach Info
Computational chemical data
  • Molecular Weight:438.99108g/mol
  • Molecular Formula:C13H13CLN2
  • Exact Mass:438.186277
  • Monoisotopic Mass:438.186277
  • Complexity:566
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:6.5
  • Heavy Atom Count:32
  • 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
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