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101-76-8 molecular structure
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1-chloro-4-[(4-chlorophenyl)methyl]benzene

ChemBase ID: 156169
Molecular Formular: C13H10Cl2
Molecular Mass: 237.1245
Monoisotopic Mass: 236.01595568
SMILES and InChIs

SMILES:
c1cc(ccc1Cc1ccc(cc1)Cl)Cl
Canonical SMILES:
Clc1ccc(cc1)Cc1ccc(cc1)Cl
InChI:
InChI=1S/C13H10Cl2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2
InChIKey:
LQGSWLJZAKVBJH-UHFFFAOYSA-N

Cite this record

CBID:156169 http://www.chembase.cn/molecule-156169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-4-[(4-chlorophenyl)methyl]benzene
IUPAC Traditional name
bis(4-chlorophenyl)methane
Synonyms
Bis(4-chlorophenyl)methane
4,4′-DDM
双(对氯苯基)甲烷
CAS Number
101-76-8
EC Number
202-973-9
MDL Number
MFCD00018754
Beilstein Number
1873121
PubChem SID
162250307
24861833
PubChem CID
7576

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
35488 external link Add to cart Please log in.
Data Source Data ID
PubChem 7576 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.273129  LogD (pH = 7.4) 5.273129 
Log P 5.273129  Molar Refractivity 65.4048 cm3
Polarizability 25.401123 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
PA3925000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-50/53 expand Show data source
Safety Statements
60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H410 expand Show data source
GHS Precautionary statements
P273-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C13H10Cl2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 35488 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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