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16346-97-7 molecular structure
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4-(4-hydroxy-3-methylbenzenesulfonyl)-2-methylphenol

ChemBase ID: 146852
Molecular Formular: C14H14O4S
Molecular Mass: 278.32356
Monoisotopic Mass: 278.06127993
SMILES and InChIs

SMILES:
Cc1cc(ccc1O)S(=O)(=O)c1ccc(c(c1)C)O
Canonical SMILES:
Oc1ccc(cc1C)S(=O)(=O)c1ccc(c(c1)C)O
InChI:
InChI=1S/C14H14O4S/c1-9-7-11(3-5-13(9)15)19(17,18)12-4-6-14(16)10(2)8-12/h3-8,15-16H,1-2H3
InChIKey:
XTEGBRKTHOUETR-UHFFFAOYSA-N

Cite this record

CBID:146852 http://www.chembase.cn/molecule-146852.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-hydroxy-3-methylbenzenesulfonyl)-2-methylphenol
IUPAC Traditional name
4-(4-hydroxy-3-methylbenzenesulfonyl)-2-methylphenol
Synonyms
4,4′-Sulfonylbis(2-methylphenol)
4,4′-磺酰二(2-甲基苯酚)
CAS Number
16346-97-7
MDL Number
MFCD00130281
PubChem SID
24871230
162241044
PubChem CID
257513

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
476269 external link Add to cart Please log in.
Data Source Data ID
PubChem 257513 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.791207  H Acceptors
H Donor LogD (pH = 5.5) 3.3455892 
LogD (pH = 7.4) 3.1885238  Log P 3.3477926 
Molar Refractivity 73.6344 cm3 Polarizability 29.129438 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)
Melting Point
273-276 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download 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
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
97% expand Show data source
Linear Formula
O2S[C6H3(CH3)OH]2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 476269 external link
Packaging
50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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