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670-98-4 molecular structure
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methyl benzenesulfinate

ChemBase ID: 147073
Molecular Formular: C7H8O2S
Molecular Mass: 156.20222
Monoisotopic Mass: 156.0245005
SMILES and InChIs

SMILES:
COS(=O)c1ccccc1
Canonical SMILES:
COS(=O)c1ccccc1
InChI:
InChI=1S/C7H8O2S/c1-9-10(8)7-5-3-2-4-6-7/h2-6H,1H3
InChIKey:
PSNSVDSRLUYDKF-UHFFFAOYSA-N

Cite this record

CBID:147073 http://www.chembase.cn/molecule-147073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl benzenesulfinate
IUPAC Traditional name
methyl benzenesulfinate
Synonyms
Methyl benzenesulfinate
Methyl benzenesulfinate
苯亚硫酸甲酯
CAS Number
670-98-4
MDL Number
MFCD00674051
PubChem SID
24869765
162241265
PubChem CID
2759784

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2759784 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.314331  LogD (pH = 7.4) 1.314331 
Log P 1.314331  Molar Refractivity 41.6864 cm3
Polarizability 16.451155 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
79-83 °C/0.3 mmHg(lit.) expand Show data source
Flash Point
197 °F expand Show data source
92 °C expand Show data source
Density
1.194 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.546(lit.) expand Show data source
Absorption Wavelength
λmax 224 nm expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Linear Formula
C6H5S(O)OCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 460893 external link
Packaging
5, 25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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