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52415-29-9 molecular structure
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6-bromo-1H-indole

ChemBase ID: 14973
Molecular Formular: C8H6BrN
Molecular Mass: 196.04394
Monoisotopic Mass: 194.9683612
SMILES and InChIs

SMILES:
c1(ccc2c(c1)[nH]cc2)Br
Canonical SMILES:
Brc1ccc2c(c1)[nH]cc2
InChI:
InChI=1S/C8H6BrN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H
InChIKey:
MAWGHOPSCKCTPA-UHFFFAOYSA-N

Cite this record

CBID:14973 http://www.chembase.cn/molecule-14973.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-1H-indole
IUPAC Traditional name
6-bromo-1H-indole
Synonyms
6-Bromo-1H-indole
6-Bromoindole
6-Bromoindole
6-溴吲哚
CAS Number
52415-29-9
EC Number
000-000-0
MDL Number
MFCD00238550
Beilstein Number
112711
PubChem SID
160978280
24874404
PubChem CID
676493

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.163662  H Acceptors
H Donor LogD (pH = 5.5) 2.8407605 
LogD (pH = 7.4) 2.8407605  Log P 2.8407605 
Molar Refractivity 44.7673 cm3 Polarizability 18.20636 Å3
Polar Surface Area 15.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
91-93°C expand Show data source
91-93°C expand Show data source
92-96 °C(lit.) expand Show data source
92-96°C expand Show data source
Boiling Point
70-75/0.01°C expand Show data source
70-75°C/0.01mm expand Show data source
Hydrophobicity(logP)
3.163 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive/Keep Cold/Store under Argon 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
90% expand Show data source
95% expand Show data source
96% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H6BrN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 524344 external link
Application
Essential starter in 6-substituted indole chemistry.1,2,3
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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