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825-55-8 molecular structure
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2-phenylthiophene

ChemBase ID: 151112
Molecular Formular: C10H8S
Molecular Mass: 160.23552
Monoisotopic Mass: 160.03467126
SMILES and InChIs

SMILES:
c1ccc(cc1)c1cccs1
Canonical SMILES:
c1ccc(cc1)c1cccs1
InChI:
InChI=1S/C10H8S/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-8H
InChIKey:
PJRGDKFLFAYRBV-UHFFFAOYSA-N

Cite this record

CBID:151112 http://www.chembase.cn/molecule-151112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenylthiophene
IUPAC Traditional name
2-phenylthiophene
Synonyms
2-Phenylthiophene
2-苯基噻吩
CAS Number
825-55-8
MDL Number
MFCD00130080
PubChem SID
24874148
162245270
PubChem CID
69999

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69999 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3976192  LogD (pH = 7.4) 3.3976192 
Log P 3.3976192  Molar Refractivity 48.0841 cm3
Polarizability 20.018959 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
34-36 °C(lit.) expand Show data source
34-36°C expand Show data source
Boiling Point
256 °C(lit.) expand Show data source
256°C expand Show data source
Flash Point
109 °C expand Show data source
109°C(228°F) expand Show data source
228.2 °F expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C10H8S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 520578 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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