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MFCD00143235 molecular structure
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1,2-dichloro-4-fluoro-5-methylbenzene

ChemBase ID: 100041
Molecular Formular: C7H5Cl2F
Molecular Mass: 179.0190032
Monoisotopic Mass: 177.97523374
SMILES and InChIs

SMILES:
Fc1c(cc(c(c1)Cl)Cl)C
Canonical SMILES:
Fc1cc(Cl)c(cc1C)Cl
InChI:
InChI=1S/C7H5Cl2F/c1-4-2-5(8)6(9)3-7(4)10/h2-3H,1H3
InChIKey:
KTALPDCZIOJQOW-UHFFFAOYSA-N

Cite this record

CBID:100041 http://www.chembase.cn/molecule-100041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dichloro-4-fluoro-5-methylbenzene
IUPAC Traditional name
1,2-dichloro-4-fluoro-5-methylbenzene
Synonyms
4,5-Dichloro-2-fluorotoluene
MDL Number
MFCD00143235
PubChem SID
162086487
PubChem CID
2774024

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 2774024 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8374586  LogD (pH = 7.4) 3.8374586 
Log P 3.8374586  Molar Refractivity 40.9252 cm3
Polarizability 15.625468 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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