3,5-Dimethoxyphenylacetonitrile - ≥98% , CAS No.13388-75-5

CAS: 13388-75-5 Cat. No.: D138164 Peso molecular: 177.2 Número EC: 624-525-5

GRADE & PURITY ≥98%

Synonyms

Benzeneacetonitrile,3,5-dimethoxy-;2-(3,5-dimethoxyphenyl)acetonitrile;5-DiMethoxyphenylacetonitrile | AC-30150 | 2-(3,5-dimethoxyphenyl)acetonitrile | 2-(3,5-dimethoxyphenyl)-acetonitrile | Benzeneacetonitrile, 3,5-dimethoxy- | UUNRWZQWCNTSCV-UHFFFAOYSA-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Benzeneacetonitrile, 3, 5-dimethoxy-;2-(3, 5-dimethoxyphenyl)acetonitrile;5-DiMethoxyphenylacetonitrile | AC-30150 | 2-(3, 5-dimethoxyphenyl)acetonitrile | 2-(3, 5-dimethoxyphenyl)-acetonitrile | Benzeneacetonitrile, 3, 5-dimethoxy- | UUNRWZQWCNTSCV-UHFFFAOYSA-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488188030
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188030
• Sonrisas canónicas: COC1=CC(=CC(=C1)CC#N)OC
• IUPAC Name: 2-(3,5-dimethoxyphenyl)acetonitrile
• InChIKey: UUNRWZQWCNTSCV-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO2/c1-12-9-5-8(3-4-11)6-10(7-9)13-2/h5-7H,3H2,1-2H3
• Isómeros SMILES: COC1=CC(=CC(=C1)CC#N)OC
• WGK Alemania: 3
• Peso molecular: 177.2
• Reaxy-Rn: 2096481
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2096481&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Benzyl cyanides Phenoxy compounds Anisoles Alkyl aryl ethers Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Benzyl-cyanide - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Ether - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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

Propiedades químicas y físicas

• Punto de inflamación (°F): >230 °F
• Punto de inflamación (°C): >110 °C
• Punto de ebullición (°C): 178 °C/10 mmHg
• Punto de fusión (°C): 56 °C
• Peso molecular: 177.200 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 177.079 Da
• Monoisotopic Mass: 177.079 Da
• Topological Polar Surface Area: 42.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 184.000
• 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