2-Methylnaphth[2,3-d]oxazole - ≥97%(GC) , CAS No.20686-66-2

CAS: 20686-66-2 Cat. No.: M158478 Molecular Weight: 183.21

GRADE & PURITY ≥97%(GC)

Synonyms

20686-66-2|2-Methylnaphth[2,3-d]oxazole|2-Methylnaphtho(2,3-d)oxazole|2-Methylnaphtho[2,3-d]oxazole|2-methylbenzo[f][1,3]benzoxazole|Naphth[2,3-d]oxazole, 2-methyl-|2-Methylnaphth(2,3-d)oxazole|2-Methyl-naphtho2,3-doxazole|2-Methyl-naphtho[2,3-d]oxazole|2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

20686-66-2 | 2-Methylnaphth[2, 3-d]oxazole | 2-Methylnaphtho(2, 3-d)oxazole | 2-Methylnaphtho[2, 3-d]oxazole | 2-methylbenzo[f][1, 3]benzoxazole | Naphth[2, 3-d]oxazole, 2-methyl- | 2-Methylnaphth(2, 3-d)oxazole | 2-Methyl-naphtho2, 3-doxazole | 2-Methyl-naphtho[2, 3-d]oxazole | 2

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Canonical Smiles: CC1=NC2=CC3=CC=CC=C3C=C2O1
• IUPAC Name: 2-methylbenzo[f][1,3]benzoxazole
• InChIKey: WMIHEWJRNFUVNR-UHFFFAOYSA-N
• INCHI: 1S/C12H9NO/c1-8-13-11-6-9-4-2-3-5-10(9)7-12(11)14-8/h2-7H,1H3
• Isomeric SMILES: CC1=NC2=CC3=CC=CC=C3C=C2O1
• Molecular Weight: 183.21
• Reaxy-Rn: 7486
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7486&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Benzoxazoles Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Benzoxazole - Heteroaromatic compound - Oxazole - Azole - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

• Boil Point(°C): 310°C(lit.)
• Molecular Weight: 183.210 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 183.068 Da
• Monoisotopic Mass: 183.068 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 218.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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