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58443-71-3 molecular structure
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2-methyl-1-(phenylsulfanyl)propan-1-one

ChemBase ID: 139045
Molecular Formular: C10H12OS
Molecular Mass: 180.26668
Monoisotopic Mass: 180.060886
SMILES and InChIs

SMILES:
CC(C)C(=O)Sc1ccccc1
Canonical SMILES:
CC(C(=O)Sc1ccccc1)C
InChI:
InChI=1S/C10H12OS/c1-8(2)10(11)12-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKey:
QBSNMPRRAPQQJL-UHFFFAOYSA-N

Cite this record

CBID:139045 http://www.chembase.cn/molecule-139045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1-(phenylsulfanyl)propan-1-one
IUPAC Traditional name
2-methyl-1-(phenylsulfanyl)propan-1-one
Synonyms
S-Phenyl thioisobutyrate
S-苯基硫代异丁酸酯
CAS Number
58443-71-3
MDL Number
MFCD00134426
PubChem SID
162233296
PubChem CID
11105960

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
376639 external link Add to cart Please log in.
Data Source Data ID
PubChem 11105960 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2985835  LogD (pH = 7.4) 3.2985835 
Log P 3.2985835  Molar Refractivity 52.8351 cm3
Polarizability 20.840467 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
127-129 °C/10 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.056 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.546(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
26-37/39 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
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C10H12OS expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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