Cinnamonitrile - ≥97% , CAS No.1885-38-7

CAS: 1885-38-7 Cat. No.: C107581 Molecular Weight: 129.16 Beilstein Registry Number: 1209546 EC Number: 217-552-5

GRADE & PURITY ≥97%

Synonyms

Cinnamonitrile pred. trans | AI3-28397 | CINNAMONITRILE, CIS + TRANS | Cinnamonitrile, 97% | DS-10164 | J-012148 | J-520051 | UNII-H475UV3WWH | 2-Propenenitrile, 3-phenyl-, (2E)- | Q27279623 | (E)-3-phenyl-2-propenenitrile | (E)-Cinnamonitrile | 3-Phenyla

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

Application

Cinnamonitrile is a parent compound whose derivatives can be applied as corrosion inhibitors for API J55 steel.

Specifications

Synonyms

Cinnamonitrile pred. trans | AI3-28397 | CINNAMONITRILE, CIS + TRANS | Cinnamonitrile, 97% | DS-10164 | J-012148 | J-520051 | UNII-H475UV3WWH | 2-Propenenitrile, 3-phenyl-, (2E)- | Q27279623 | (E)-3-phenyl-2-propenenitrile | (E)-Cinnamonitrile | 3-Phenyla

Specifications & Purity

≥97%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C=CC#N
• IUPAC Name: (E)-3-phenylprop-2-enenitrile
• InChIKey: ZWKNLRXFUTWSOY-QPJJXVBHSA-N
• INCHI: 1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/b7-4+
• Isomeric SMILES: C1=CC=C(C=C1)/C=C/C#N
• WGK Germany: 3
• Molecular Weight: 129.16
• Beilstein: 1209546
• Reaxy-Rn: 1209545
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1209545&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in alcohol. Insoluble in water.
• Sensitivity: light sensitive，air sensitive
• Freezing Point(°C): 19 °C
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 253-255℃
• Melt Point(°C): 18-20℃
• Molecular Weight: 129.160 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 129.058 Da
• Monoisotopic Mass: 129.058 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 155.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1