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129541-43-1 molecular structure
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5-bromo-4-chloro-1H-indol-3-yl butanoate

ChemBase ID: 155559
Molecular Formular: C12H11BrClNO2
Molecular Mass: 316.57824
Monoisotopic Mass: 314.96616828
SMILES and InChIs

SMILES:
CCCC(=O)Oc1c[nH]c2c1c(c(cc2)Br)Cl
Canonical SMILES:
CCCC(=O)Oc1c[nH]c2c1c(Cl)c(Br)cc2
InChI:
InChI=1S/C12H11BrClNO2/c1-2-3-10(16)17-9-6-15-8-5-4-7(13)12(14)11(8)9/h4-6,15H,2-3H2,1H3
InChIKey:
UKTKOBRRRRODGL-UHFFFAOYSA-N

Cite this record

CBID:155559 http://www.chembase.cn/molecule-155559.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-4-chloro-1H-indol-3-yl butanoate
IUPAC Traditional name
5-bromo-4-chloro-1H-indol-3-yl butanoate
Synonyms
5-Bromo-4-chloro-3-indolyl butyrate
CAS Number
129541-43-1
MDL Number
MFCD00083261
PubChem SID
162249697
24892125
PubChem CID
688404

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B9151 external link Add to cart Please log in.
Data Source Data ID
PubChem 688404 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.604563  H Acceptors
H Donor LogD (pH = 5.5) 4.1971707 
LogD (pH = 7.4) 4.1971707  Log P 4.1971707 
Molar Refractivity 69.9324 cm3 Polarizability 28.337236 Å3
Polar Surface Area 42.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-41 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥99% expand Show data source
Empirical Formula (Hill Notation)
C12H11BrClNO2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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