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51749-83-8 molecular structure
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1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene

ChemBase ID: 138721
Molecular Formular: C30H16Cl2
Molecular Mass: 447.35404
Monoisotopic Mass: 446.06290587
SMILES and InChIs

SMILES:
c1ccc(cc1)C#Cc1c2cccc(c2c(c2c1cccc2Cl)C#Cc1ccccc1)Cl
Canonical SMILES:
Clc1cccc2c1c(C#Cc1ccccc1)c1c(c2C#Cc2ccccc2)cccc1Cl
InChI:
InChI=1S/C30H16Cl2/c31-27-15-7-13-24-23(19-17-21-9-3-1-4-10-21)25-14-8-16-28(32)30(25)26(29(24)27)20-18-22-11-5-2-6-12-22/h1-16H
InChIKey:
YONGNHJIWAYNLC-UHFFFAOYSA-N

Cite this record

CBID:138721 http://www.chembase.cn/molecule-138721.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene
IUPAC Traditional name
1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene
Synonyms
1,8-Dichloro-BPEA
1,8-Dichloro-9,10-bis(phenylethynyl)anthracene
1,8-dichloro-9,10-bis(phenylethynyl) anthracene
1,8-二氯-9,10-双(苯乙炔基)蒽
1,8-二氯-9,10-二苯乙炔基蒽
CAS Number
51749-83-8
MDL Number
MFCD00012048
PubChem SID
162232972
24855911
PubChem CID
635032

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 635032 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.402428  LogD (pH = 7.4) 9.402428 
Log P 9.402428  Molar Refractivity 124.2412 cm3
Polarizability 53.5866 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
168-170 °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
20/21/22-36/37/38-40 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335-H351 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
98% expand Show data source
Empirical Formula (Hill Notation)
C30H16Cl2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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