4-Benzylaniline - ≥95%(GC) , CAS No.1135-12-2

CAS: 1135-12-2 Cat. No.: B138044 Formula: C₁₃H₁₃N Molecular Weight: 183.25 EC Number: 672-757-0

GRADE & PURITY ≥95%(GC)

Synonyms

4-(phenylmethyl)aniline | 4-Benzyl-phenylamine | 4-Aminodiphenylmethane | 4-benzylbenzenamine | AM20020227 | TS-02558 | 4-Benzylaniline, 97% | MFCD00047861 | SCHEMBL202238 | ?1-Amino anthraquinone | BB 0216419 | Z1069980254 | FT-0617575 | HMS1675O07 | p-A

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

4-Benzylaniline is a useful reagent for chemical synthesis. For example, it has been used as a reagent in the synthesis of arylthiourea derivatives, which display antitubercular activity. Also, it has been used as a reagent in the synthesis of 2-(phenoxypyridine)-3-phenylureas as P2Y1 antagonists and potential antithrombotic agents.
A useful reagent for chemical synthesis.

Specifications

Synonyms

4-(phenylmethyl)aniline | 4-Benzyl-phenylamine | 4-Aminodiphenylmethane | 4-benzylbenzenamine | AM20020227 | TS-02558 | 4-Benzylaniline, 97% | MFCD00047861 | SCHEMBL202238 | ?1-Amino anthraquinone | BB 0216419 | Z1069980254 | FT-0617575 | HMS1675O07 | p-A

Specifications & Purity

≥95%(GC)

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488187914
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187914
• Canonical Smiles: C1=CC=C(C=C1)CC2=CC=C(C=C2)N
• IUPAC Name: 4-benzylaniline
• InChIKey: WDTRNCFZFQIWLM-UHFFFAOYSA-N
• INCHI: 1S/C13H13N/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10,14H2
• Isomeric SMILES: C1=CC=C(C=C1)CC2=CC=C(C=C2)N
• WGK Germany: 3
• Molecular Weight: 183.25
• Reaxy-Rn: 2208463
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2208463&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Aniline and substituted anilines Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Aniline or substituted anilines - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Light Sensitive,Air Sensitive
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 142-144°/1mmHg
• Melt Point(°C): 38 °C
• Molecular Weight: 183.250 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 183.105 Da
• Monoisotopic Mass: 183.105 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 153.000
• 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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥95% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1135-12-2, the molecular formula is C13H13N, and the molecular weight is 183.25 g/mol. InChIKey WDTRNCFZFQIWLM-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.