Anisole - anhydrous, ≥99.7% , CAS No.100-66-3

CAS: 100-66-3 Cat. No.: A103684 Formula: C₇H₈O Molecular Weight: 108.14 Beilstein Registry Number: 506892 EC Number: 202-876-1

GRADE & PURITY Anhydrous Grade, ≥99.7%

Synonyms

AMY38503 | DTXCID2021608 | EC 202-876-1 | WLN: 1OR | ANISOLE [FHFI] | Anisole, anhydrous, 99.7% | Anizol | MFCD00008354 | AI3-00042 | DTXSID4041608 | Z53833865 | AKOS000120161 | SCHEMBL497674 | SCHEMBL1205 | ANISOLE (USP-RS) | Anisole, 8CI | LS-13275 | AN

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

A biochemical for proteomics research.

Specifications

Synonyms

AMY38503 | DTXCID2021608 | EC 202-876-1 | WLN: 1OR | ANISOLE [FHFI] | Anisole, anhydrous, 99.7% | Anizol | MFCD00008354 | AI3-00042 | DTXSID4041608 | Z53833865 | AKOS000120161 | SCHEMBL497674 | SCHEMBL1205 | ANISOLE (USP-RS) | Anisole, 8CI | LS-13275 | AN

Specifications & Purity

anhydrous, ≥99.7%

Storage

Room temperature

Shipped In

FedEx DG Service

Grade

Anhydrous Grade

Purity

≥99.7%

Names and Identifiers

• Pubchem Sid: 504751378
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751378
• Canonical Smiles: COC1=CC=CC=C1
• IUPAC Name: anisole
• InChIKey: RDOXTESZEPMUJZ-UHFFFAOYSA-N
• INCHI: 1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
• Isomeric SMILES: COC1=CC=CC=C1
• WGK Germany: 2
• UN Number: 2222
• Packing Group: III
• Molecular Weight: 108.14
• Beilstein: 506892
• Reaxy-Rn: 506892
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506892&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• External Descriptors: a small molecule

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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

CA6 Tclin Carbonic anhydrase VI (993 Activities)

Discover Target: CA6

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

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

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

Associated Targets(non-human)

CA4 Carbonic anhydrase IV (1713 Activities)

Discover Target: CA4

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 ethanol and ether.
• Sensitivity: Light sensitive.
• Flash Point(°F): 109℉
• Flash Point(°C): 43°C
• Boil Point(°C): 154°C
• Melt Point(°C): -37 °C
• Molecular Weight: 108.140 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 108.058 Da
• Monoisotopic Mass: 108.058 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 55.400
• 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 ≥99.7% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What does Anhydrous Grade mean?

Anhydrous Grade indicates that the material has been processed and tested for moisture-sensitive chemistry. Specifications focus on the impurities that affect performance in that application — for example, metal content for electronics, particle size for batteries, refractive index for optics, or moisture content for moisture-sensitive processes.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

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

The CAS Number is 100-66-3, the molecular formula is C7H8O, and the molecular weight is 108.14 g/mol. InChIKey RDOXTESZEPMUJZ-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.