Name: 1-(Bromomethyl)isoquinoline - ≥97% , CAS No.74417-44-0
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Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Isoquinolines and derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Isoquinolines and derivatives
Alternative Parents	Pyridines and derivatives Benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives Alkyl bromides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Isoquinoline - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
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

3D Structure

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

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

Analytical Chart:

Chemical and Physical Properties

Sensitivity	light sensitive
Refractive Index	1.673
Flash Point(°C)	148.6ºC
Boil Point(°C)	322.1ºC at 760 mmHg
Melt Point(°C)	56ºC
Molecular Weight	222.080 g/mol
XLogP3	2.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	220.984 Da
Monoisotopic Mass	220.984 Da
Topological Polar Surface Area	12.900 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	149.000
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

Solution Calculators

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Reviews

Canonical Smiles	C1=CC=C2C(=C1)C=CN=C2CBr
IUPAC Name	1-(bromomethyl)isoquinoline
InChIKey	WGMSTZBEMVJMCR-UHFFFAOYSA-N
INCHI	1S/C10H8BrN/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H,7H2
Isomeric SMILES	C1=CC=C2C(=C1)C=CN=C2CBr
Molecular Weight	222.08
Reaxy-Rn	119106
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=119106&ln=

Specifications

Documentation