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98-67-9 molecular structure
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4-hydroxybenzene-1-sulfonic acid

ChemBase ID: 110827
Molecular Formular: C6H6O4S
Molecular Mass: 174.17444
Monoisotopic Mass: 173.99867967
SMILES and InChIs

SMILES:
Oc1ccc(cc1)S(=O)(=O)O
Canonical SMILES:
Oc1ccc(cc1)S(=O)(=O)O
InChI:
InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)
InChIKey:
FEPBITJSIHRMRT-UHFFFAOYSA-N

Cite this record

CBID:110827 http://www.chembase.cn/molecule-110827.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxybenzene-1-sulfonic acid
IUPAC Traditional name
phenolsulfonic acid
Synonyms
4-Phenolsulfonic acid
4-Hydroxybenzenesulfonic acid
p-PHENOLSULFONIC ACID, 65% SOLUTION
Phenol-4-sulfonic acid
4-Hydroxybenzenesulfonic acid solution
4-hydroxybenzenesulfonic acid
苯酚-4-磺酸
4-羟基苯磺酸 溶液
CAS Number
98-67-9
1333-39-7
EC Number
202-691-6
MDL Number
MFCD00007506
Beilstein Number
1869034
PubChem SID
162096008
24887214
24850348
PubChem CID
4765

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.5869718  H Acceptors
H Donor LogD (pH = 5.5) -1.5259926 
LogD (pH = 7.4) -1.5400281  Log P 0.8505872 
Molar Refractivity 38.6614 cm3 Polarizability 15.6249695 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.337 expand Show data source
1.337 g/mL at 25 °C expand Show data source
Refractive Index
1.4890 expand Show data source
n20/D 1.489 expand Show data source
Hydrophobicity(logP)
-1.312 expand Show data source
RTECS
DB6970000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2586 expand Show data source
UN1803 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
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
Risk Statements
34 expand Show data source
34-68 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS08 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
H314-H341 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 2586 8/PG 3 expand Show data source
Purity
65% expand Show data source
95% expand Show data source
Concentration
~65% in H2O expand Show data source
65 wt. % in H2O expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤2% H2SO4 expand Show data source
≤2% phenol expand Show data source
Linear Formula
HOC6H4SO3H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 171506 external link
Packaging
1 L in glass bottle
5, 250 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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