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876694-43-8 molecular structure
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3-bromo-N-cyclopropylbenzene-1-sulfonamide

ChemBase ID: 87603
Molecular Formular: C9H10BrNO2S
Molecular Mass: 276.1502
Monoisotopic Mass: 274.96156157
SMILES and InChIs

SMILES:
Brc1cccc(c1)S(=O)(=O)NC1CC1
Canonical SMILES:
Brc1cccc(c1)S(=O)(=O)NC1CC1
InChI:
InChI=1S/C9H10BrNO2S/c10-7-2-1-3-9(6-7)14(12,13)11-8-4-5-8/h1-3,6,8,11H,4-5H2
InChIKey:
IUTJMJZYULYDMO-UHFFFAOYSA-N

Cite this record

CBID:87603 http://www.chembase.cn/molecule-87603.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-N-cyclopropylbenzene-1-sulfonamide
IUPAC Traditional name
3-bromo-N-cyclopropylbenzenesulfonamide
Synonyms
3-Bromo-N-cyclopropylbenzenesulphonamide 98%
3-Bromo-N-cyclopropylbenzenesulfonamide
CAS Number
876694-43-8
MDL Number
MFCD07957029
PubChem SID
162074643
PubChem CID
8469246

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 8469246 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.507445  H Acceptors
H Donor LogD (pH = 5.5) 2.037232 
LogD (pH = 7.4) 2.0342784  Log P 2.0372698 
Molar Refractivity 57.9466 cm3 Polarizability 23.300608 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
171°C expand Show data source
171°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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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