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26170-87-6 molecular structure
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4-phenylthiophene-2-carbaldehyde

ChemBase ID: 151772
Molecular Formular: C11H8OS
Molecular Mass: 188.24562
Monoisotopic Mass: 188.02958588
SMILES and InChIs

SMILES:
c1ccc(cc1)c1cc(sc1)C=O
Canonical SMILES:
O=Cc1scc(c1)c1ccccc1
InChI:
InChI=1S/C11H8OS/c12-7-11-6-10(8-13-11)9-4-2-1-3-5-9/h1-8H
InChIKey:
TXIFKGWOQSVIMZ-UHFFFAOYSA-N

Cite this record

CBID:151772 http://www.chembase.cn/molecule-151772.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenylthiophene-2-carbaldehyde
IUPAC Traditional name
4-phenylthiophene-2-carbaldehyde
Synonyms
4-phenylthiophene-2-carbaldehyde
4-Phenyl-2-thiophenecarboxaldehyde
4-Phenylthiophene-2-carboxaldehyde
4-苯基-2-噻吩甲醛
4-苯基噻吩-2-甲醛
CAS Number
26170-87-6
MDL Number
MFCD03701610
PubChem SID
162245920
24880505
PubChem CID
5009467

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5009467 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2458549  LogD (pH = 7.4) 3.2458549 
Log P 3.2458549  Molar Refractivity 54.6681 cm3
Polarizability 21.861717 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)
Melting Point
63 - 65°C expand Show data source
67-71 °C(lit.) expand Show data source
Hydrophobicity(logP)
3.204 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, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
96% expand Show data source
Empirical Formula (Hill Notation)
C11H8OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 569526 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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