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41105-35-5 molecular structure
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1-chloro-9,10-bis(2-phenylethynyl)anthracene

ChemBase ID: 125154
Molecular Formular: C30H17Cl
Molecular Mass: 412.90898
Monoisotopic Mass: 412.10187822
SMILES and InChIs

SMILES:
Clc1cccc2c(C#Cc3ccccc3)c3ccccc3c(C#Cc3ccccc3)c12
Canonical SMILES:
Clc1cccc2c1c(C#Cc1ccccc1)c1c(c2C#Cc2ccccc2)cccc1
InChI:
InChI=1S/C30H17Cl/c31-29-17-9-16-27-26(20-18-22-10-3-1-4-11-22)24-14-7-8-15-25(24)28(30(27)29)21-19-23-12-5-2-6-13-23/h1-17H
InChIKey:
IMMCAKJISYGPDQ-UHFFFAOYSA-N

Cite this record

CBID:125154 http://www.chembase.cn/molecule-125154.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-9,10-bis(2-phenylethynyl)anthracene
IUPAC Traditional name
1-chloro-9,10-bis(2-phenylethynyl)anthracene
Synonyms
9,10-Bis-(phenylethynyl)-1-chloroanthracene
1-Chloro-BPEe
1-Cl-BPEe
CBPEA
1-Chloro-9,10-bis(phenylethynyl)anthracene
1-Chloro-BPEA
1-Chloro-9,10-bis(phenylethynyl)anthracene
CAS Number
41105-35-5
EC Number
255-220-1
MDL Number
MFCD00012047
PubChem SID
24855909
162219504
PubChem CID
170465
Chemspider ID
149036
Wikipedia Title
1-Chloro-9,10-bis(phenylethynyl)anthracene

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.798383  LogD (pH = 7.4) 8.798383 
Log P 8.798383  Molar Refractivity 119.4364 cm3
Polarizability 51.83157 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)
Apperance
Solid expand Show data source
Melting Point
199 - 204 °C expand Show data source
203-205 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
R36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
S26 S36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
Main Hazard
Irritant (Xi) expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-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
99% expand Show data source
Empirical Formula (Hill Notation)
C30H17Cl expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 264156 external link
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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