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3389-21-7 molecular structure
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3-(2-bromoethyl)-1H-indole

ChemBase ID: 59022
Molecular Formular: C10H10BrN
Molecular Mass: 224.0971
Monoisotopic Mass: 222.99966133
SMILES and InChIs

SMILES:
c1ccc2[nH]cc(c2c1)CCBr
Canonical SMILES:
BrCCc1c[nH]c2c1cccc2
InChI:
InChI=1S/C10H10BrN/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2
InChIKey:
NTLAICDKHHQUGC-UHFFFAOYSA-N

Cite this record

CBID:59022 http://www.chembase.cn/molecule-59022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-bromoethyl)-1H-indole
IUPAC Traditional name
3-(2-bromoethyl)-1H-indole
Synonyms
3-(2-Bromoethyl)-1H-indole
3-(2-Bromoethyl)indole
3-(2-Bromoethyl)-1H-indole
2-(3-Indolyl)ethyl Bromide
1-Bromo-2-(3-indolyl)ethane
Indolyl-3-(ethyl-β-bromide)
3-(2-溴乙基)吲哚
CAS Number
3389-21-7
EC Number
222-219-2
MDL Number
MFCD00130155
PubChem SID
24863449
162063785
PubChem CID
76924

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.203676  H Acceptors
H Donor LogD (pH = 5.5) 3.1334064 
LogD (pH = 7.4) 3.1334064  Log P 3.1334064 
Molar Refractivity 54.7499 cm3 Polarizability 21.698372 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)
Solubility
Ether expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
97-99 °C(lit.) expand Show data source
97-99°C expand Show data source
98-99°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive/Store under Argon/Keep Cold 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
26-37/39 expand Show data source
TSCA Listed
false 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H10BrN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 376523 external link
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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