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115345-92-1 molecular structure
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1-chloro-2-(chlorodifluoromethyl)benzene

ChemBase ID: 93362
Molecular Formular: C7H4Cl2F2
Molecular Mass: 197.0094664
Monoisotopic Mass: 195.96581193
SMILES and InChIs

SMILES:
Clc1c(cccc1)C(Cl)(F)F
Canonical SMILES:
Clc1ccccc1C(Cl)(F)F
InChI:
InChI=1S/C7H4Cl2F2/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
InChIKey:
FCGQDPUGIJTUNJ-UHFFFAOYSA-N

Cite this record

CBID:93362 http://www.chembase.cn/molecule-93362.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2-(chlorodifluoromethyl)benzene
IUPAC Traditional name
1-chloro-2-(chlorodifluoromethyl)benzene
Synonyms
a,2-Dichloro-a,a-difluorotoluene
1-Chloro-2-(chlorodifluoromethyl)benzene
CAS Number
115345-92-1
MDL Number
MFCD03788495
PubChem SID
162080047
PubChem CID
173883

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 173883 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6618257  LogD (pH = 7.4) 3.6618257 
Log P 3.6618257  Molar Refractivity 41.6713 cm3
Polarizability 15.545475 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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