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351003-47-9 molecular structure
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4-bromo-3-(trifluoromethyl)benzene-1-sulfonyl chloride

ChemBase ID: 21436
Molecular Formular: C7H3BrClF3O2S
Molecular Mass: 323.5147296
Monoisotopic Mass: 321.86777468
SMILES and InChIs

SMILES:
c1c(c(cc(c1)S(=O)(=O)Cl)C(F)(F)F)Br
Canonical SMILES:
Brc1ccc(cc1C(F)(F)F)S(=O)(=O)Cl
InChI:
InChI=1S/C7H3BrClF3O2S/c8-6-2-1-4(15(9,13)14)3-5(6)7(10,11)12/h1-3H
InChIKey:
QCFIMBHKZZLZAE-UHFFFAOYSA-N

Cite this record

CBID:21436 http://www.chembase.cn/molecule-21436.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-3-(trifluoromethyl)benzene-1-sulfonyl chloride
IUPAC Traditional name
4-bromo-3-(trifluoromethyl)benzenesulfonyl chloride
Synonyms
4-bromo-3-(trifluoromethyl)benzene-1-sulfonyl chloride
4-Bromo-3-(trifluoromethyl)benzenesulfonyl chloride
2-Bromo-5-(chlorosulphonyl)benzotrifluoride
4-Bromo-3-(trifluoromethyl)benzenesulphonyl chloride 99%
4-Bromo-3-(trifluoromethyl)-benzenesulfonyl chloride
4-溴-3-(三氟甲基)苯磺酰氯
4-溴-3-三氟甲基-苯磺酰氯
CAS Number
351003-47-9
MDL Number
MFCD03094391
PubChem SID
24879760
160984743
PubChem CID
2778606

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.56615  LogD (pH = 7.4) 3.56615 
Log P 3.56615  Molar Refractivity 53.8487 cm3
Polarizability 21.05153 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
29 - 31°C expand Show data source
Boiling Point
92-94°C/0.35mm expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Density
1.833 expand Show data source
1.833 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5360 expand Show data source
n20/D 1.5360(lit.) expand Show data source
Hydrophobicity(logP)
3.383 expand Show data source
Storage Warning
Corrosive/Moisture Sensitive/Light Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
UN3265 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
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
BrC6H3(CF3)SO2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 558621 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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