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55788-44-8 molecular structure
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sodium 3-bromopropane-1-sulfonate

ChemBase ID: 130606
Molecular Formular: C3H6BrNaO3S
Molecular Mass: 225.03671
Monoisotopic Mass: 223.91187133
SMILES and InChIs

SMILES:
C(CS(=O)(=O)[O-])CBr.[Na+]
Canonical SMILES:
BrCCCS(=O)(=O)[O-].[Na+]
InChI:
InChI=1S/C3H7BrO3S.Na/c4-2-1-3-8(5,6)7;/h1-3H2,(H,5,6,7);/q;+1/p-1
InChIKey:
LNZDAVYFINUYOH-UHFFFAOYSA-M

Cite this record

CBID:130606 http://www.chembase.cn/molecule-130606.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3-bromopropane-1-sulfonate
IUPAC Traditional name
sodium 3-bromopropane-1-sulfonate
Synonyms
3-Bromopropanesulfonic acid sodium salt
3-Bromopropanesulfonic acid sodium salt
Sodium 3-bromopropanesulfonate
3-溴丙烷磺酸 钠盐
3-溴丙烷磺酸钠
CAS Number
55788-44-8
MDL Number
MFCD00024999
PubChem SID
162224884
24891418
PubChem CID
23679056

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23679056 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.4968646  H Acceptors
H Donor LogD (pH = 5.5) -2.274628 
LogD (pH = 7.4) -2.2746382  Log P 0.10176049 
Molar Refractivity 32.7258 cm3 Polarizability 13.927183 Å3
Polar Surface Area 57.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 256°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97% expand Show data source
97% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B2912 external link
包装
10 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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