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351003-60-6 molecular structure
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2-bromo-4-fluorobenzene-1-sulfonamide

ChemBase ID: 98363
Molecular Formular: C6H5BrFNO2S
Molecular Mass: 254.0768032
Monoisotopic Mass: 252.92083963
SMILES and InChIs

SMILES:
Brc1c(ccc(c1)F)S(=O)(=O)N
Canonical SMILES:
Fc1ccc(c(c1)Br)S(=O)(=O)N
InChI:
InChI=1S/C6H5BrFNO2S/c7-5-3-4(8)1-2-6(5)12(9,10)11/h1-3H,(H2,9,10,11)
InChIKey:
FEUDPWHDKUOLBW-UHFFFAOYSA-N

Cite this record

CBID:98363 http://www.chembase.cn/molecule-98363.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-fluorobenzene-1-sulfonamide
IUPAC Traditional name
2-bromo-4-fluorobenzenesulfonamide
Synonyms
2-Bromo-4-fluorobenzenesulphonamide
2-Bromo-4-fluorobenzenesulfonamide
2-BroMo-4-fluorobenzenesulfonaMide
2-溴-4-氟苯磺酰胺
CAS Number
351003-60-6
MDL Number
MFCD03094290
PubChem SID
162084801
24879631
PubChem CID
2778403

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2778403 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.777711  H Acceptors
H Donor LogD (pH = 5.5) 1.4905282 
LogD (pH = 7.4) 1.4749727  Log P 1.4907311 
Molar Refractivity 46.0551 cm3 Polarizability 18.478138 Å3
Polar Surface Area 60.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
171-175 °C(lit.) expand Show data source
171-175°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
BrC6H3(F)SO2NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 559679 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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