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51417-51-7 molecular structure
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7-bromo-1H-indole

ChemBase ID: 16358
Molecular Formular: C8H6BrN
Molecular Mass: 196.04394
Monoisotopic Mass: 194.9683612
SMILES and InChIs

SMILES:
c1cc(c2c(c1)cc[nH]2)Br
Canonical SMILES:
Brc1cccc2c1[nH]cc2
InChI:
InChI=1S/C8H6BrN/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H
InChIKey:
RDSVSEFWZUWZHW-UHFFFAOYSA-N

Cite this record

CBID:16358 http://www.chembase.cn/molecule-16358.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-1H-indole
IUPAC Traditional name
7-bromo-1H-indole
Synonyms
7-Bromoindole
7-Bromoindole
7-Bromo-1H-indole
7-溴吲哚
CAS Number
51417-51-7
MDL Number
MFCD00799492
PubChem SID
24870925
160979665
PubChem CID
2757020

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.524839  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 18.213984 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)
Apperance
Powder expand Show data source
Melting Point
41-44 °C(lit.) expand Show data source
41-44°C expand Show data source
42-44°C expand Show data source
42-44°C expand Show data source
Boiling Point
85-86°C/0.2mm expand Show data source
Flash Point
113 °C expand Show data source
113°C expand Show data source
235.4 °F expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive/Keep Cold/Store under Argon expand Show data source
Light Sensitive 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
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
96% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H6BrN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02199469 external link
Purity: 96%
M.P. 41-44
Sigma Aldrich - 473723 external link
Packaging
1, 5 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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