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5632-15-5 molecular structure
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2-(bromomethyl)quinoline

ChemBase ID: 78211
Molecular Formular: C10H8BrN
Molecular Mass: 222.08122
Monoisotopic Mass: 220.98401126
SMILES and InChIs

SMILES:
n1c(ccc2ccccc12)CBr
Canonical SMILES:
BrCc1ccc2c(n1)cccc2
InChI:
InChI=1S/C10H8BrN/c11-7-9-6-5-8-3-1-2-4-10(8)12-9/h1-6H,7H2
InChIKey:
NNAYPIDFVQLEDK-UHFFFAOYSA-N

Cite this record

CBID:78211 http://www.chembase.cn/molecule-78211.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(bromomethyl)quinoline
IUPAC Traditional name
2-(bromomethyl)quinoline
Synonyms
2-(Bromomethyl)quinoline
α-Bromoquinaldine
2-Quinolinylmethyl bromide
2-(Bromomethyl)quinoline
CAS Number
5632-15-5
MDL Number
MFCD08062399
Beilstein Number
115410
PubChem SID
162043016
PubChem CID
12417418

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12417418 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.978979  LogD (pH = 7.4) 2.985032 
Log P 2.9851098  Molar Refractivity 52.3075 cm3
Polarizability 21.34645 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Light Sensitive/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-41-51/53 expand Show data source
Safety Statements
26-39-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Purity
≥96.5% (GC) expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C10H8BrN expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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