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351003-63-9 molecular structure
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2-bromo-4-(trifluoromethyl)benzene-1-sulfonamide

ChemBase ID: 21408
Molecular Formular: C7H5BrF3NO2S
Molecular Mass: 304.0843096
Monoisotopic Mass: 302.91764607
SMILES and InChIs

SMILES:
c1(c(cc(cc1)C(F)(F)F)Br)S(=O)(=O)N
Canonical SMILES:
Brc1cc(ccc1S(=O)(=O)N)C(F)(F)F
InChI:
InChI=1S/C7H5BrF3NO2S/c8-5-3-4(7(9,10)11)1-2-6(5)15(12,13)14/h1-3H,(H2,12,13,14)
InChIKey:
IJUIBMWZUXWVLI-UHFFFAOYSA-N

Cite this record

CBID:21408 http://www.chembase.cn/molecule-21408.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-(trifluoromethyl)benzene-1-sulfonamide
IUPAC Traditional name
2-bromo-4-(trifluoromethyl)benzenesulfonamide
Synonyms
2-Bromo-4-(trifluoromethyl)benzenesulfonamide
2-Bromo-4-(trifluoromethyl)benzenesulfonamide
2-Bromo-4-(trifluoromethyl)benzenesulphonamide
2-溴-4-(三氟甲基)苯磺酰胺
CAS Number
351003-63-9
MDL Number
MFCD03094287
PubChem SID
24879637
160984715
PubChem CID
2778398

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.14109  H Acceptors
H Donor LogD (pH = 5.5) 2.2257898 
LogD (pH = 7.4) 2.2189634  Log P 2.2258778 
Molar Refractivity 51.8124 cm3 Polarizability 20.20106 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
160-164 °C(lit.) expand Show data source
160-164°C expand Show data source
160-164°C expand Show data source
163-165°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 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
C6H3BrCF3SO2NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 559717 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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