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871269-09-9 molecular structure
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3-bromo-N-butylbenzene-1-sulfonamide

ChemBase ID: 89987
Molecular Formular: C10H14BrNO2S
Molecular Mass: 292.19266
Monoisotopic Mass: 290.99286169
SMILES and InChIs

SMILES:
Brc1cccc(c1)S(=O)(=O)NCCCC
Canonical SMILES:
CCCCNS(=O)(=O)c1cccc(c1)Br
InChI:
InChI=1S/C10H14BrNO2S/c1-2-3-7-12-15(13,14)10-6-4-5-9(11)8-10/h4-6,8,12H,2-3,7H2,1H3
InChIKey:
FOIGOOIJVWAXCR-UHFFFAOYSA-N

Cite this record

CBID:89987 http://www.chembase.cn/molecule-89987.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-N-butylbenzene-1-sulfonamide
IUPAC Traditional name
3-bromo-N-butylbenzenesulfonamide
Synonyms
3-Bromo-N-n-butylbenzenesulfonamide
3-Bromo-N-butylbenzenesulphonamide 98%
3-BROMO-N-BUTYLBENZENESULPHONAMIDE
CAS Number
871269-09-9
MDL Number
MFCD07363822
PubChem SID
162076842
PubChem CID
7213275

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7213275 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.517748  H Acceptors
H Donor LogD (pH = 5.5) 2.8955674 
LogD (pH = 7.4) 2.8926828  Log P 2.8956044 
Molar Refractivity 64.609 cm3 Polarizability 25.810076 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
46-50°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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