Home > Compound List > Compound details
515-42-4 molecular structure
click picture or here to close

sodium benzenesulfonate

ChemBase ID: 77553
Molecular Formular: C6H5NaO3S
Molecular Mass: 180.15687
Monoisotopic Mass: 179.9857093
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccccc1)[O-].[Na+]
Canonical SMILES:
[O-]S(=O)(=O)c1ccccc1.[Na+]
InChI:
InChI=1S/C6H6O3S.Na/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);/q;+1/p-1
InChIKey:
MZSDGDXXBZSFTG-UHFFFAOYSA-M

Cite this record

CBID:77553 http://www.chembase.cn/molecule-77553.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium benzenesulfonate
IUPAC Traditional name
sodium benzenesulfonate
Synonyms
Sodium benzenesulphonate
Benzenesulfonic acid sodium salt
Sodium benzenesulfonate
Sodium benzenesulfonate
Benzenesulfonic acid sodium salt
苯磺酸 钠盐
苯磺酸钠
苯磺酸钠, 98%, 大约含有2%的水
CAS Number
515-42-4
EC Number
208-198-2
MDL Number
MFCD00065179
Beilstein Number
3918459
PubChem SID
162042425
24848813
24847750
24847742
PubChem CID
517327

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.3604202  H Acceptors
H Donor LogD (pH = 5.5) -1.2222449 
LogD (pH = 7.4) -1.2222463  Log P 1.1541525 
Molar Refractivity 35.5588 cm3 Polarizability 14.861816 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
>300°C expand Show data source
Density
1.124 expand Show data source
1.124 g/mL at 25 °C(lit.) expand Show data source
Storage Warning
Hygroscopic expand Show data source
Irritant expand Show data source
RTECS
DB7350000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (T) expand Show data source
≥99.0% (T) expand Show data source
97% expand Show data source
98%, water ca 2% expand Show data source
Grade
puriss. expand Show data source
purum expand Show data source
Impurities
≤1% water expand Show data source
≤7% water expand Show data source
Quality
recryst. expand Show data source
Linear Formula
C6H5SO3Na expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 147281 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle