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Home> Hot Product Listed 2   > 2,1-Benzisoxazole-7-carboxaldehyde
1161-13-3 structure

2,1-Benzisoxazole-7-carboxaldehyde

Iupac Name:(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CAS No.:1161-13-3
Molecular Weight:299.326
Molecular Formula:C10H11NO3 (isomer)
Names and Identifiers
Synonyms

2,1-Benzisoxazole-7-carboxaldehyde (9CI)

Inchi
InChI=1S/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/t15-/m0/s1
InChkey
RRONHWAVOYADJL-HNNXBMFYSA-N
Canonical Smiles
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2=CC=CC=C2
Properties
Melting Point
85-88℃
Vapour
2.76E-11mmHg at 25°C
Refractive Index
5.3 ° (C=4, AcOH)
Alpha
5 o (C=5,ACETIC ACID)
HS Code
29242990
Safety and Handling
Risk Statements
R62
Safety Statements
S22;S24/25
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

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:299.326g/mol
  • Molecular Formula:C10H11NO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.1
  • Exact Mass:299.116
  • Monoisotopic Mass:299.116
  • Complexity:360
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:75.6A^2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:1
  • 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: AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADCjhmAYwCILABgCI AiDSGAACAAAgAAAIiIGICIkKJjKAsTmMcAAk1gEYqAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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