(3，4-Dihydro-2H-benzo[b][1，4]oxazin-6-yl)methanol - ≥97% , CAS No.915160-96-2

CAS: 915160-96-2 Cat. No.: M726412 Molecular Weight: 165.19 PubChem CID: 12000271

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COC2=C(N1)C=C(C=C2)CO
• IUPAC Name: 3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol
• InChIKey: CEGQHVBQSZACAR-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO2/c11-6-7-1-2-9-8(5-7)10-3-4-12-9/h1-2,5,10-11H,3-4,6H2
• Isomeric SMILES: C1COC2=C(N1)C=C(C=C2)CO
• PubChem CID: 12000271
• Molecular Weight: 165.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Benzomorpholines Secondary alkylarylamines Alkyl aryl ethers Benzenoids Oxacyclic compounds Azacyclic compounds Primary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzomorpholine - Benzoxazine - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Oxazinane - Benzenoid - Ether - Oxacycle - Azacycle - Secondary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Primary alcohol - Amine - Aromatic alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
• 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: 165.190 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 165.079 Da
• Monoisotopic Mass: 165.079 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 151.000
• 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