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53590-49-1 molecular structure
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5-chloro-1H-indole-2-carbaldehyde

ChemBase ID: 15617
Molecular Formular: C9H6ClNO
Molecular Mass: 179.60304
Monoisotopic Mass: 179.0137915
SMILES and InChIs

SMILES:
c1c(cc2c(c1)[nH]c(c2)C=O)Cl
Canonical SMILES:
O=Cc1cc2c([nH]1)ccc(c2)Cl
InChI:
InChI=1S/C9H6ClNO/c10-7-1-2-9-6(3-7)4-8(5-12)11-9/h1-5,11H
InChIKey:
ZFWBIHAXMSSQOO-UHFFFAOYSA-N

Cite this record

CBID:15617 http://www.chembase.cn/molecule-15617.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1H-indole-2-carbaldehyde
IUPAC Traditional name
5-chloro-1H-indole-2-carbaldehyde
Synonyms
5-Chloro-1H-indole-2-carbaldehyde
CAS Number
53590-49-1
MDL Number
MFCD06800428
PubChem SID
160978924
PubChem CID
12203318

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12203318 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.65064  H Acceptors
H Donor LogD (pH = 5.5) 2.3085558 
LogD (pH = 7.4) 2.3085537  Log P 2.3085558 
Molar Refractivity 48.4108 cm3 Polarizability 19.292747 Å3
Polar Surface Area 32.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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