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832113-94-7 molecular structure
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2-(chloromethyl)-4-fluoro-1-(trifluoromethyl)benzene

ChemBase ID: 94444
Molecular Formular: C8H5ClF4
Molecular Mass: 212.5719128
Monoisotopic Mass: 212.00159072
SMILES and InChIs

SMILES:
ClCc1c(ccc(c1)F)C(F)(F)F
Canonical SMILES:
ClCc1cc(F)ccc1C(F)(F)F
InChI:
InChI=1S/C8H5ClF4/c9-4-5-3-6(10)1-2-7(5)8(11,12)13/h1-3H,4H2
InChIKey:
IGURRQIIIXYJND-UHFFFAOYSA-N

Cite this record

CBID:94444 http://www.chembase.cn/molecule-94444.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)-4-fluoro-1-(trifluoromethyl)benzene
IUPAC Traditional name
2-(chloromethyl)-4-fluoro-1-(trifluoromethyl)benzene
Synonyms
2-Trifluoromethyl-5-fluorobenzyl chloride
CAS Number
832113-94-7
MDL Number
MFCD05864292
PubChem SID
162081098
PubChem CID
2759169

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2759169 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5810382  LogD (pH = 7.4) 3.5810382 
Log P 3.5810382  Molar Refractivity 42.115 cm3
Polarizability 15.13431 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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