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834884-85-4 molecular structure
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6-[4-(methylsulfanyl)phenyl]pyridine-2-carbaldehyde

ChemBase ID: 136144
Molecular Formular: C13H11NOS
Molecular Mass: 229.29754
Monoisotopic Mass: 229.05613498
SMILES and InChIs

SMILES:
CSc1ccc(cc1)c1cccc(n1)C=O
Canonical SMILES:
CSc1ccc(cc1)c1cccc(n1)C=O
InChI:
InChI=1S/C13H11NOS/c1-16-12-7-5-10(6-8-12)13-4-2-3-11(9-15)14-13/h2-9H,1H3
InChIKey:
PBHUZBQNKVILJP-UHFFFAOYSA-N

Cite this record

CBID:136144 http://www.chembase.cn/molecule-136144.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[4-(methylsulfanyl)phenyl]pyridine-2-carbaldehyde
IUPAC Traditional name
6-[4-(methylsulfanyl)phenyl]pyridine-2-carbaldehyde
Synonyms
6-[4-(Methylthio)phenyl]-2-pyridinecarboxaldehyde
6-[4-(甲硫基)苯基]-2-吡啶甲醛
CAS Number
834884-85-4
MDL Number
MFCD07368909
PubChem SID
24884038
162230415
PubChem CID
16217951

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
654485 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217951 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 3.8028784  LogD (pH = 7.4) 3.8038986 
Log P 3.8039117  Molar Refractivity 67.623 cm3
Polarizability 27.21507 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
94-98 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-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
Empirical Formula (Hill Notation)
C13H11NOS expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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