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827-01-0 molecular structure
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5-chloro-1H-indole-3-carbaldehyde

ChemBase ID: 35951
Molecular Formular: C9H6ClNO
Molecular Mass: 179.60304
Monoisotopic Mass: 179.0137915
SMILES and InChIs

SMILES:
c1(ccc2[nH]cc(c2c1)C=O)Cl
Canonical SMILES:
O=Cc1c[nH]c2c1cc(Cl)cc2
InChI:
InChI=1S/C9H6ClNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-5,11H
InChIKey:
YXEXOIGXNYITQH-UHFFFAOYSA-N

Cite this record

CBID:35951 http://www.chembase.cn/molecule-35951.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1H-indole-3-carbaldehyde
IUPAC Traditional name
5-chloro-1H-indole-3-carbaldehyde
Synonyms
5-Chloroindole-3-carboxaldehyde
5-Chloro-1H-indole-3-carbaldehyde
5-Chloroindole-3-carboxaldehyde
5-Chloro-3-formylindole
5-氯吲哚-3-甲醛
CAS Number
827-01-0
EC Number
000-000-0
MDL Number
MFCD00175291
Beilstein Number
123794
PubChem SID
160999258
24877937
PubChem CID
2795374

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.427614  H Acceptors
H Donor LogD (pH = 5.5) 2.3885548 
LogD (pH = 7.4) 2.3885543  Log P 2.3885548 
Molar Refractivity 48.5333 cm3 Polarizability 19.292683 Å3
Polar Surface Area 32.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
210-212°C expand Show data source
211-214°C expand Show data source
213-216 °C(lit.) expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
36/37/38 expand Show data source
Safety Statements
26-36 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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 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
Empirical Formula (Hill Notation)
C9H6ClNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 533076 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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