3-Methoxybiphenyl - ≥96% , CAS No.2113-56-6

CAS: 2113-56-6 Cat. No.: M157896 Formula: C₁₃H₁₂O Molecular Weight: 184.24 Beilstein Registry Number: 6(4)4598 EC Number: 666-104-9

GRADE & PURITY ≥96%

Synonyms

AKOS015962970 | Anisole, m-phenyl- | SCHEMBL12015208 | 3-methoxy biphenyl | 3-Methoxy-1,1'-biphenyl | MFCD00027514 | CAA11356 | SCHEMBL458391 | AS-58483 | 1-methoxy-3-phenylbenzene | 3-Methoxy-1,1'-biphenyl # | 3-phenylanisole | DTXSID60292969 | NSC86603

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015962970 | Anisole, m-phenyl- | SCHEMBL12015208 | 3-methoxy biphenyl | 3-Methoxy-1,1'-biphenyl | MFCD00027514 | CAA11356 | SCHEMBL458391 | AS-58483 | 1-methoxy-3-phenylbenzene | 3-Methoxy-1,1'-biphenyl # | 3-phenylanisole | DTXSID60292969 | NSC86603

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

Pubchem Sid

488189090

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488189090

Canonical Smiles

COC1=CC=CC(=C1)C2=CC=CC=C2

IUPAC Name

1-methoxy-3-phenylbenzene

InChIKey

KQMIWCAOEFUBQK-UHFFFAOYSA-N

INCHI

1S/C13H12O/c1-14-13-9-5-8-12(10-13)11-6-3-2-4-7-11/h2-10H,1H3

Isomeric SMILES

COC1=CC=CC(=C1)C2=CC=CC=C2

Molecular Weight

184.24

Beilstein

6(4)4598

Reaxy-Rn

2207905

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2207905&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Alkyl aryl ether - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

Associated Targets(Human)

HT-29 (80576 Activities)

Explore this target

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

MCF7 (126967 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.61
• Flash Point(°C): 114 °C
• Boil Point(°C): 140°C/5mmHg(lit.)
• Molecular Weight: 184.230 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 184.089 Da
• Monoisotopic Mass: 184.089 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 161.000
• 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?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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 2113-56-6, the molecular formula is C13H12O, and the molecular weight is 184.24 g/mol. InChIKey KQMIWCAOEFUBQK-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.