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23095-05-8 molecular structure
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5-bromo-2-methoxybenzene-1-sulfonyl chloride

ChemBase ID: 78908
Molecular Formular: C7H6BrClO3S
Molecular Mass: 285.54274
Monoisotopic Mass: 283.89095473
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(ccc1OC)Br)Cl
Canonical SMILES:
COc1ccc(cc1S(=O)(=O)Cl)Br
InChI:
InChI=1S/C7H6BrClO3S/c1-12-6-3-2-5(8)4-7(6)13(9,10)11/h2-4H,1H3
InChIKey:
IXSBNNRUQYYMRM-UHFFFAOYSA-N

Cite this record

CBID:78908 http://www.chembase.cn/molecule-78908.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-methoxybenzene-1-sulfonyl chloride
IUPAC Traditional name
5-bromo-2-methoxybenzenesulfonyl chloride
Synonyms
5-Bromo-2-methoxybenzenesulphonyl chloride
5-bromo-2-methoxybenzene-1-sulfonyl chloride
5-Bromo-2-methoxybenzenesulfonyl chloride
5-Bromo-2-methoxybenzenesulfonyl chloride
5-溴-2-甲氧基苯磺酰氯
CAS Number
23095-05-8
MDL Number
MFCD00051768
Beilstein Number
3093014
PubChem SID
24878770
162043671
PubChem CID
520020

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.53063  LogD (pH = 7.4) 2.53063 
Log P 2.53063  Molar Refractivity 54.3382 cm3
Polarizability 21.97898 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
112-115°C expand Show data source
115-118 °C(lit.) expand Show data source
Storage Warning
Corrosive/Keep Cold/Moisture Sensitive expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN3261 expand Show data source
MSDS Link
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
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
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
BrC6H3(OCH3)SO2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 544515 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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