4-isopropylbenzonitrile - ≥95% , CAS No.13816-33-6

CAS: 13816-33-6 Cat. No.: I353028 Summenformel: C₁₀H₁₁N Molekulargewicht: 145.21 Beilstein Registry Number: 1932883 EG-Nummer: 237-492-3

GRADE & PURITY ≥95%

Synonyms

4-Isopropylbenzonitrile, AldrichCPR | 4-(propan-2-yl)benzonitrile | Tox21_302580 | UNII-4V31KQF934 | AKOS001050879 | 4-(1-Methylethyl)benzonitrile | Cuminonitrile | Z56964596 | BRN 1932883 | TS-01897 | HMS1718B16 | FT-0618834 | Benzonitrile,4-(1-methyleth

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

4-Isopropylbenzonitrile, AldrichCPR | 4-(propan-2-yl)benzonitrile | Tox21_302580 | UNII-4V31KQF934 | AKOS001050879 | 4-(1-Methylethyl)benzonitrile | Cuminonitrile | Z56964596 | BRN 1932883 | TS-01897 | HMS1718B16 | FT-0618834 | Benzonitrile,4-(1-methyleth

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

528760064

Kanonisches Lächeln

CC(C)C1=CC=C(C=C1)C#N

IUPAC Name

4-propan-2-ylbenzonitrile

InChIKey

YFDJCWXBKWRDPW-UHFFFAOYSA-N

INCHI

1S/C10H11N/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,1-2H3

Isomere SMILES

CC(C)C1=CC=C(C=C1)C#N

RTECS

DI4650000

Molekulargewicht

145.21

Beilstein

1932883

Reaxy-Rn

1932883

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1932883&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Phenylpropanes Cumenes Benzonitriles Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic monoterpenoid - Aromatic monoterpenoid - P-cymene - Phenylpropane - Cumene - Benzonitrile - Benzenoid - Monocyclic benzene moiety - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic 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

Chemische und physikalische Eigenschaften

• Brechungsindex: n20D1.52
• Siedepunkt (°C): 88-90° C at 5 mmHg
• Schmelzpunkt (°C): 21.62° C (Predicted)
• Molekulargewicht: 145.200 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 145.089 Da
• Monoisotopic Mass: 145.089 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 155.000
• 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