1-Butyl-4-nitrobenzene - ≥96% , CAS No.20651-75-6

CAS: 20651-75-6 Cat. No.: B152991 Molecular Weight: 179.22 Beilstein Registry Number: 5(3)931

GRADE & PURITY ≥96%

Synonyms

p-Nitrobutylbenzene | AS-58482 | FT-0723691 | Benzene, 1-butyl-4-nitro- | MFCD00130030 | DTXSID00174694 | 1-Butyl-4-nitrobenzene | 1-butyl-4-nitro-benzene | EINECS 243-941-4 | T70544 | B3092 | SCHEMBL4737258 | AM20030316 | AKOS016846136 | JZRBCNLSIDKBMG-U

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

p-Nitrobutylbenzene | AS-58482 | FT-0723691 | Benzene, 1-butyl-4-nitro- | MFCD00130030 | DTXSID00174694 | 1-Butyl-4-nitrobenzene | 1-butyl-4-nitro-benzene | EINECS 243-941-4 | T70544 | B3092 | SCHEMBL4737258 | AM20030316 | AKOS016846136 | JZRBCNLSIDKBMG-U

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CCCCC1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: 1-butyl-4-nitrobenzene
• InChIKey: JZRBCNLSIDKBMG-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3
• Isomeric SMILES: CCCCC1=CC=C(C=C1)[N+](=O)[O-]
• Molecular Weight: 179.22
• Beilstein: 5(3)931
• Reaxy-Rn: 1866771
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1866771&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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

Chemical and Physical Properties

• Refractive Index: 1.53
• Boil Point(°C): 136°C/10mmHg(lit.)
• Molecular Weight: 179.220 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 179.095 Da
• Monoisotopic Mass: 179.095 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 157.000
• 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