n-Butylbenzene - ≥99% , CAS No.104-51-8

CAS: 104-51-8 Cat. No.: B100020 Molecular Weight: 134.22 Beilstein Registry Number: 1903395 EC Number: 203-209-7

GRADE & PURITY ≥99%

Synonyms

BIDD:ER0273 | BRN 1903395 | Tox21_300511 | n-butyl benzene | C18150 | N-BUTYLBENZENE [HSDB] | NCGC00254529-01 | Z104492496 | S8XZ2901RZ | WLN: 4R | LS-13807 | NSC8465 | NSC-8465 | S0667 | Benzene, butyl- | DTXSID6022472 | Benzene, n-butyl- | Butane, pheny

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

Overview

Butylbenzene undergoes oxidation to afford butyrophenone. It is used to prepare N-arylazoles via oxidant-free and selective C(sp2)-H amination reaction. It can be used in the synthesis of alkylated pentacene and ladder-type oligo(p-phenylene)s to improve solubility in common organic solvents.

Specifications

Synonyms

BIDD:ER0273 | BRN 1903395 | Tox21_300511 | n-butyl benzene | C18150 | N-BUTYLBENZENE [HSDB] | NCGC00254529-01 | Z104492496 | S8XZ2901RZ | WLN: 4R | LS-13807 | NSC8465 | NSC-8465 | S0667 | Benzene, butyl- | DTXSID6022472 | Benzene, n-butyl- | Butane, pheny

Specifications & Purity

≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice, FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504751433
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751433
• Canonical Smiles: CCCCC1=CC=CC=C1
• IUPAC Name: butylbenzene
• InChIKey: OCKPCBLVNKHBMX-UHFFFAOYSA-N
• INCHI: 1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3
• Isomeric SMILES: CCCCC1=CC=CC=C1
• WGK Germany: 3
• UN Number: 2709
• Packing Group: III
• Molecular Weight: 134.22
• Beilstein: 1903395
• Reaxy-Rn: 1903395
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1903395&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: alkylbenzene

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

Associated Targets(Human)

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water, soluble in most organic solvents such as ethanol.
• Refractive Index: 1.4904
• Flash Point(°C): 59℃
• Boil Point(°C): 183.1°C
• Melt Point(°C): -88.5°C
• Molecular Weight: 134.220 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 134.11 Da
• Monoisotopic Mass: 134.11 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 70.100
• 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

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