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13669-42-6 molecular structure
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quinoline-3-carbaldehyde

ChemBase ID: 87512
Molecular Formular: C10H7NO
Molecular Mass: 157.16868
Monoisotopic Mass: 157.05276385
SMILES and InChIs

SMILES:
n1cc(cc2ccccc12)C=O
Canonical SMILES:
O=Cc1cnc2c(c1)cccc2
InChI:
InChI=1S/C10H7NO/c12-7-8-5-9-3-1-2-4-10(9)11-6-8/h1-7H
InChIKey:
RYGIHSLRMNXWCN-UHFFFAOYSA-N

Cite this record

CBID:87512 http://www.chembase.cn/molecule-87512.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
quinoline-3-carbaldehyde
IUPAC Traditional name
quinoline-3-carbaldehyde
Synonyms
Quinoline-3-carboxaldehyde
3-Quinolinecarboxaldehyde
Quinoline-3-carboxaldehyde
3-QUINOLINECARBOXALDEHYDE
3-喹啉甲醛
喹啉-3-甲醛
CAS Number
13669-42-6
EC Number
237-147-7
MDL Number
MFCD00006768
Beilstein Number
113269
PubChem SID
162074552
24850616
PubChem CID
83641

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8409008  LogD (pH = 7.4) 1.8433713 
Log P 1.8434029  Molar Refractivity 46.5633 cm3
Polarizability 18.888062 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
68-71 °C(lit.) expand Show data source
68-71°C expand Show data source
68-71°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
Irritant/Air Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H315-H335 expand Show data source
GHS Precautionary statements
P261 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% 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 - 177121 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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