3,4-dihydro-2H-benzo[b][1,4]oxazine - ≥95% , CAS No.5735-53-5

CAS: 5735-53-5 Cat. No.: H304033 Molecular Weight: 135.17 EC Number: 689-049-2

GRADE & PURITY ≥95%

Synonyms

AKOS000271206 | MFCD02181098 | AM20040746 | FT-0655319 | 3,4-Dihydro-2H-1,4-benzoxazine # | SCHEMBL88894 | 3,4-dihydro-2H-benzo[b][1,4]oxazine | DTXSID00342856 | 3,4-Dihydro-1,4(2H)-benzoxazine | 3,4-dihydro-2H-1,4-benzooxazine | A858662 | 2H-1,4-Benzoxaz

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

AKOS000271206 | MFCD02181098 | AM20040746 | FT-0655319 | 3, 4-Dihydro-2H-1, 4-benzoxazine # | SCHEMBL88894 | 3, 4-dihydro-2H-benzo[b][1, 4]oxazine | DTXSID00342856 | 3, 4-Dihydro-1, 4(2H)-benzoxazine | 3, 4-dihydro-2H-1, 4-benzooxazine | A858662 | 2H-1, 4-Benzoxaz

Specifications & Purity

≥95%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488190458
• Canonical Smiles: C1COC2=CC=CC=C2N1
• IUPAC Name: 3,4-dihydro-2H-1,4-benzoxazine
• InChIKey: YRLORWPBJZEGBX-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9H,5-6H2
• Isomeric SMILES: C1COC2=CC=CC=C2N1
• Molecular Weight: 135.17
• Reaxy-Rn: 3918
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3918&ln=

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 Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzomorpholine - Benzoxazine - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Benzenoid - Oxazinane - Oxacycle - Azacycle - Secondary amine - Ether - Amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - 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

• Solubility: Sparingly soluble in water.(0.26 g/L) (25°C)
• Sensitivity: air sensitive
• Refractive Index: 1.60
• Flash Point(°C): 91 °C
• Boil Point(°C): 267 °C
• Molecular Weight: 135.160 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 135.068 Da
• Monoisotopic Mass: 135.068 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 116.000
• 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