2-Ethoxyphenyl isocyanate - ≥96% , CAS No.5395-71-1

CAS: 5395-71-1 Cat. No.: E694661 Formula: C₉H₉NO₂ Peso molecolare: 163.18 Numero EC: 625-560-9

GRADE & PURITY ≥96%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifiche e purezza

≥96%

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Argon charged

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥96%

Nomi e identificatori

• Sorrisi canonici: CCOC1=CC=CC=C1N=C=O
• IUPAC Name: 1-ethoxy-2-isocyanatobenzene
• InChIKey: BUIQXUQLYZPMLS-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO2/c1-2-12-9-6-4-3-5-8(9)10-7-11/h3-6H,2H2,1H3
• Isomeri SMILES: CCOC1=CC=CC=C1N=C=O
• Peso molecolare: 163.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Isocyanate - Ether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

Proprietà chimiche e fisiche

• Sensibilità: Moisture sensitive
• Punto di infiammabilità (°C): 102°C
• Punto di ebollizione (°C): 119-121°C at 22 mmHg
• Peso molecolare: 163.170 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 163.063 Da
• Monoisotopic Mass: 163.063 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 175.000
• 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