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831-81-2 molecular structure
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1-benzyl-4-chlorobenzene

ChemBase ID: 8534
Molecular Formular: C13H11Cl
Molecular Mass: 202.67944
Monoisotopic Mass: 202.05492803
SMILES and InChIs

SMILES:
C(c1ccccc1)c1ccc(cc1)Cl
Canonical SMILES:
Clc1ccc(cc1)Cc1ccccc1
InChI:
InChI=1S/C13H11Cl/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKey:
NPOGRKGIBGKRNI-UHFFFAOYSA-N

Cite this record

CBID:8534 http://www.chembase.cn/molecule-8534.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-4-chlorobenzene
IUPAC Traditional name
(4-benzyl)chlorobenzene
Synonyms
4-Chlorodiphenylmethane
CAS Number
831-81-2
MDL Number
MFCD00094070
PubChem SID
160971841
PubChem CID
13253

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 13253 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6690845  LogD (pH = 7.4) 4.6690845 
Log P 4.6690845  Molar Refractivity 60.6 cm3
Polarizability 23.57274 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)
Boiling Point
147-148°C/8mm expand Show data source
Density
1.11 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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