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5-Chloro-2-Methoxybenzonitrile - 97%, high purity , CAS No.55877-79-7

COA

Grade & Purity:

≥97%

Cas Number: 55877-79-7
Molecular Weight: 167.59
MDL number: MFCD00052867
PubChem CID: 2800979
PubChem SID: 488194046

In stock

Item Number

C113558

Grouped product items
SKU	Size	Availability	Price
C113558-1g	1g	10	$25.90
C113558-5g	5g	6	$87.90
C113558-25g	25g	3	$391.90
C113558-100g	100g	1	$1,409.90

Basic Description

Synonyms	5-chloro-2-methoxybenzonitrile \| 55877-79-7 \| 5-Chloro-2-methoxy-benzonitrile \| MFCD00052867 \| Benzonitrile, 5-chloro-2-methoxy- \| 4-Chloro-2-cyanoanisole \| SCHEMBL945003 \| LREABOKKLIVXNA-UHFFFAOYSA- \| DTXSID30384204 \| BBL100326 \| CL8226 \| STL553960 \| AKOS000113854 \| CS-W017825 \| FS
Specifications & Purity	≥97%
Shipped In	Normal
Product Description	Product Application： It is employed as an intermediate for pharmaceutical.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzonitriles

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzonitriles
Intermediate Tree Nodes	Not available
Direct Parent	Benzonitriles
Alternative Parents	Phenoxy compounds Methoxybenzenes Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Nitriles Organopnictogen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Anisole - Benzonitrile - Phenol ether - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Ether - Nitrile - Carbonitrile - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
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

Pubchem Sid	488194046
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488194046
IUPAC Name	5-chloro-2-methoxybenzonitrile
INCHI	InChI=1S/C8H6ClNO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,1H3
InChIKey	LREABOKKLIVXNA-UHFFFAOYSA-N
Smiles	COC1=C(C=C(C=C1)Cl)C#N
Isomeric SMILES	COC1=C(C=C(C=C1)Cl)C#N
UN Number	3276
Molecular Weight	167.59
Reaxy-Rn	3245801
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3245801&ln=

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

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

Analytical Chart:

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2 results found

Lot Number	Certificate Type	Date	Item
D1611061	Certificate of Analysis	Dec 13, 2023	C113558
C23211055	Certificate of Analysis	Apr 03, 2023	C113558

Chemical and Physical Properties

Solubility	Insoluble in water.
Melt Point(°C)	98-104°C
Molecular Weight	167.590 g/mol
XLogP3	2.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	167.014 Da
Monoisotopic Mass	167.014 Da
Topological Polar Surface Area	33.000 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	174.000
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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