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1-Methyl-3-(trifluoromethoxy)benzene - 98%, high purity , CAS No.705-44-2

COA

Grade & Purity:

≥98%

Cas Number: 705-44-2
Molecular Weight: 176.1
PubChem CID: 2783187

In stock

Item Number

M186142

Grouped product items
SKU	Size	Availability	Price	Qty
M186142-100g	100g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$504.90

Basic Description

Synonyms	1-methyl-3-(trifluoromethoxy)benzene \| 705-44-2 \| 3-(trifluoromethoxy)toluene \| 3-Trifluoromethoxytoluene \| Benzene,1-methyl-3-(trifluoromethoxy)- \| 1-Methyl-3-trifluoromethoxy-benzene \| SCHEMBL12245 \| DTXSID00382494 \| RWUZGBPUFYNOLZ-UHFFFAOYSA-N \| WRNXOOXIPSTAGJ-UHFFFAOYS
Specifications & Purity	≥98%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Phenol ethers

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenol ethers
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenol ethers
Alternative Parents	Phenoxy compounds Toluenes Trihalomethanes Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenoxy compound - Phenol ether - Toluene - Monocyclic benzene moiety - Trihalomethane - Organic oxygen compound - Halomethane - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
External Descriptors	Not available
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

Names and Identifiers

IUPAC Name	1-methyl-3-(trifluoromethoxy)benzene
INCHI	InChI=1S/C8H7F3O/c1-6-3-2-4-7(5-6)12-8(9,10)11/h2-5H,1H3
InChIKey	WRNXOOXIPSTAGJ-UHFFFAOYSA-N
Smiles	CC1=CC(=CC=C1)OC(F)(F)F
Isomeric SMILES	CC1=CC(=CC=C1)OC(F)(F)F
Molecular Weight	176.1
Reaxy-Rn	2438754
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2438754&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	176.140 g/mol
XLogP3	3.900
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	176.045 Da
Monoisotopic Mass	176.045 Da
Topological Polar Surface Area	9.200 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	144.000
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

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