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84211-94-9 molecular structure
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4-(ethylsulfanyl)benzaldehyde

ChemBase ID: 302497
Molecular Formular: C9H10OS
Molecular Mass: 166.2401
Monoisotopic Mass: 166.04523594
SMILES and InChIs

SMILES:
CCSc1ccc(cc1)C=O
Canonical SMILES:
CCSc1ccc(cc1)C=O
InChI:
InChI=1S/C9H10OS/c1-2-11-9-5-3-8(7-10)4-6-9/h3-7H,2H2,1H3
InChIKey:
LPRKZLUVZOFDDT-UHFFFAOYSA-N

Cite this record

CBID:302497 http://www.chembase.cn/molecule-302497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(ethylsulfanyl)benzaldehyde
IUPAC Traditional name
4-(ethylsulfanyl)benzaldehyde
Synonyms
4-(Ethylthio)benzaldehyde
4-(乙基硫代)苯甲醛
CAS Number
84211-94-9
EC Number
000-000-0
MDL Number
MFCD01318145
Beilstein Number
1863857

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar L17624 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5669954  LogD (pH = 7.4) 2.5669954 
Log P 2.5669954  Molar Refractivity 50.1987 cm3
Polarizability 18.953672 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
151-153°C/15mm expand Show data source
Refractive Index
1.6240 expand Show data source
Storage Warning
Air Sensitive expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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