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80278-67-7 molecular structure
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isoquinoline-5-carbaldehyde

ChemBase ID: 57218
Molecular Formular: C10H7NO
Molecular Mass: 157.16868
Monoisotopic Mass: 157.05276385
SMILES and InChIs

SMILES:
c1ccc2c(c1C=O)ccnc2
Canonical SMILES:
O=Cc1cccc2c1ccnc2
InChI:
InChI=1S/C10H7NO/c12-7-9-3-1-2-8-6-11-5-4-10(8)9/h1-7H
InChIKey:
ILRSABOCKMOFGW-UHFFFAOYSA-N

Cite this record

CBID:57218 http://www.chembase.cn/molecule-57218.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
isoquinoline-5-carbaldehyde
IUPAC Traditional name
isoquinoline-5-carbaldehyde
Synonyms
5-Formylisoquinoline
Isoquinoline-5-carboxaldehyde
Isoquinoline-5-carboxaldehyde
Isoquinoline-5-carbaldehyde
异喹啉-5-甲醛
CAS Number
80278-67-7
EC Number
000-000-0
MDL Number
MFCD03412483
Beilstein Number
112875
PubChem SID
162061981
24885266
PubChem CID
7016853

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4319521  LogD (pH = 7.4) 1.4572183 
Log P 1.4575524  Molar Refractivity 46.9353 cm3
Polarizability 18.881989 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113-116°C expand Show data source
116-120 °C expand Show data source
116-120°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant/Harmful expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
96% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H7NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 675180 external link
Application
Direct conversion of heteroaryl-carboxaldehydes to acetonitriles by treatment with cyanoethylphosphonate followed by samarium(II) iodide reduction.1
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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