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80235-01-4 molecular structure
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3-chloro-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 42856
Molecular Formular: C7H5ClN2
Molecular Mass: 152.581
Monoisotopic Mass: 152.01412585
SMILES and InChIs

SMILES:
c12c([nH]cc1Cl)nccc2
Canonical SMILES:
Clc1c[nH]c2c1cccn2
InChI:
InChI=1S/C7H5ClN2/c8-6-4-10-7-5(6)2-1-3-9-7/h1-4H,(H,9,10)
InChIKey:
PKFDDUMFTQHVFY-UHFFFAOYSA-N

Cite this record

CBID:42856 http://www.chembase.cn/molecule-42856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
3-chloro-1H-pyrrolo[2,3-b]pyridine
Synonyms
3-Chloro-1H-pyrrolo[2,3-b]pyridine
3-Chloro-7-azaindole
3-Chloro-1H-pyrrolo[2,3-b]pyridine
3-Chloro-7-azaindole
3-氯-1H-吡咯并[2,3-b]吡啶
3-氯-7-氮杂吲哚
CAS Number
80235-01-4
MDL Number
MFCD08272228
PubChem SID
162047619
PubChem CID
11693933

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.092054  H Acceptors
H Donor LogD (pH = 5.5) 1.8196654 
LogD (pH = 7.4) 1.8257636  Log P 1.8258421 
Molar Refractivity 39.745 cm3 Polarizability 15.858406 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
168 - 170 °C expand Show data source
168-170°C expand Show data source
169-173 °C expand Show data source
169-173°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 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
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
>95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C7H5ClN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 692557 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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