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99655-68-2 molecular structure
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1-(benzenesulfonyl)-3-bromo-1H-indole

ChemBase ID: 64158
Molecular Formular: C14H10BrNO2S
Molecular Mass: 336.2037
Monoisotopic Mass: 334.96156157
SMILES and InChIs

SMILES:
n1(S(=O)(=O)c2ccccc2)cc(c2c1cccc2)Br
Canonical SMILES:
Brc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
InChI:
InChI=1S/C14H10BrNO2S/c15-13-10-16(14-9-5-4-8-12(13)14)19(17,18)11-6-2-1-3-7-11/h1-10H
InChIKey:
MXPFKHHDXIJNDX-UHFFFAOYSA-N

Cite this record

CBID:64158 http://www.chembase.cn/molecule-64158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzenesulfonyl)-3-bromo-1H-indole
IUPAC Traditional name
1-(benzenesulfonyl)-3-bromoindole
Synonyms
1-(Benzenesulphonyl)-3-bromo-1H-indole
1-Benzenesulfonyl-3-bromo-1H-indole
3-Bromo-(1-phenylsulfonyl)indole
3-Bromo-1-(phenylsulfonyl)-1H-indole
3-Bromo-1-(phenylsulfonyl)indole
3-溴-(1-苯磺酰)吲哚
CAS Number
99655-68-2
MDL Number
MFCD02681986
PubChem SID
24882589
162029897
PubChem CID
2776215

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7701344  LogD (pH = 7.4) 3.7701344 
Log P 3.7701344  Molar Refractivity 77.7876 cm3
Polarizability 31.957188 Å3 Polar Surface Area 39.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
122-126 °C(lit.) expand Show data source
122-126°C expand Show data source
Storage Warning
Harmful/Light Sensitive/Store under Argon/Keep Cold expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
22 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
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C14H10BrNO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 633933 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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