rel-((1R,8S,9s)-Bicyclo[6.1.0]non-4-yn-9-yl)methyl (4-nitrophenyl) carbonate - ≥95% , CAS No.1263166-91-1

CAS: 1263166-91-1 Cat. No.: R586861 Molecular Weight: 315.32 PubChem CID: 77078536

GRADE & PURITY ≥95%

Synonyms

BS-44693 | endo BCN--PNB | MFCD19705415 | HY-133406 | BCN-OPNP, EXO- | [(1R,8S,9R)-bicyclo[6.1.0]non-4-yn-9-yl]methyl 4-nitrophenyl carbonate | AT22143 | DTXSID301135358 | rel-((1R,8S,9r)-Bicyclo[6.1.0]non-4-yn-9-yl)methyl (4-nitrophenyl) carbonate | SCHE

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

BS-44693 | endo BCN--PNB | MFCD19705415 | HY-133406 | BCN-OPNP, EXO- | [(1R, 8S, 9R)-bicyclo[6.1.0]non-4-yn-9-yl]methyl 4-nitrophenyl carbonate | AT22143 | DTXSID301135358 | rel-((1R, 8S, 9r)-Bicyclo[6.1.0]non-4-yn-9-yl)methyl (4-nitrophenyl) carbonate | SCHE

Specifications & Purity

≥95%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC2C(C2COC(=O)OC3=CC=C(C=C3)[N+](=O)[O-])CCC#C1
• IUPAC Name: [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (4-nitrophenyl) carbonate
• InChIKey: QXNXOXMDBLHIDB-XYPWUTKMSA-N
• INCHI: 1S/C17H17NO5/c19-17(23-13-9-7-12(8-10-13)18(20)21)22-11-16-14-5-3-1-2-4-6-15(14)16/h7-10,14-16H,3-6,11H2/t14-,15+,16?
• Isomeric SMILES: C1C[C@@H]2[C@@H](C2COC(=O)OC3=CC=C(C=C3)[N+](=O)[O-])CCC#C1
• PubChem CID: 77078536
• Molecular Weight: 315.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenoxy compounds Nitroaromatic compounds Carbonic acid diesters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Carbonic acid diester - C-nitro compound - Carbonic acid derivative - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic salt - Organic cation - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 315.320 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 315.111 Da
• Monoisotopic Mass: 315.111 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 502.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1