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7022-45-9 molecular structure
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2-(methylsulfanyl)benzaldehyde

ChemBase ID: 145368
Molecular Formular: C8H8OS
Molecular Mass: 152.21352
Monoisotopic Mass: 152.02958588
SMILES and InChIs

SMILES:
CSc1ccccc1C=O
Canonical SMILES:
O=Cc1ccccc1SC
InChI:
InChI=1S/C8H8OS/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3
InChIKey:
XIOBUABQJIVPCQ-UHFFFAOYSA-N

Cite this record

CBID:145368 http://www.chembase.cn/molecule-145368.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylsulfanyl)benzaldehyde
IUPAC Traditional name
2-(methylsulfanyl)benzaldehyde
Synonyms
2-(Methylthio)benzaldehyde
2-(甲硫基)苯甲醛
CAS Number
7022-45-9
MDL Number
MFCD00196822
PubChem SID
24874298
162239574
PubChem CID
286443

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
523119 external link Add to cart Please log in.
Data Source Data ID
PubChem 286443 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3139653  LogD (pH = 7.4) 2.3139653 
Log P 2.3139653  Molar Refractivity 45.4009 cm3
Polarizability 17.112389 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
141-143 °C/13 mmHg(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Density
1.18 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.633(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
Linear Formula
CH3SC6H4CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 523119 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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