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4，5，6，7-Tetrahydro-1，2-benzisoxazol-3-ylmethanol - ≥95%, high purity , CAS No.893638-91-0

COA

Grade & Purity:

≥95%

Cas Number: 893638-91-0
Molecular Weight: 153.18
PubChem CID: 23006254

In stock

Item Number

T730979

Grouped product items
SKU	Size	Availability	Price	Qty
T730979-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$156.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azoles
    - Subclass Isoxazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Isoxazoles
Intermediate Tree Nodes	Not available
Direct Parent	Isoxazoles
Alternative Parents	Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Hydrocarbon derivatives Aromatic alcohols
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Heteroaromatic compound - Isoxazole - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively.
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	4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethanol
INCHI	InChI=1S/C8H11NO2/c10-5-7-6-3-1-2-4-8(6)11-9-7/h10H,1-5H2
InChIKey	CYPCPJLLNKCLRH-UHFFFAOYSA-N
Smiles	C1CCC2=C(C1)C(=NO2)CO
Isomeric SMILES	C1CCC2=C(C1)C(=NO2)CO
PubChem CID	23006254
Molecular Weight	153.18

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	153.180 g/mol
XLogP3	0.700
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	153.079 Da
Monoisotopic Mass	153.079 Da
Topological Polar Surface Area	46.300 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	140.000
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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