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943830-58-8 molecular structure
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1-bromo-4-chloro-2-fluoro-3-methylbenzene

ChemBase ID: 294500
Molecular Formular: C7H5BrClF
Molecular Mass: 223.4700032
Monoisotopic Mass: 221.92471806
SMILES and InChIs

SMILES:
Cc1c(F)c(Br)ccc1Cl
Canonical SMILES:
Clc1ccc(c(c1C)F)Br
InChI:
InChI=1S/C7H5BrClF/c1-4-6(9)3-2-5(8)7(4)10/h2-3H,1H3
InChIKey:
CKQJSLXOBAZJLD-UHFFFAOYSA-N

Cite this record

CBID:294500 http://www.chembase.cn/molecule-294500.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-chloro-2-fluoro-3-methylbenzene
IUPAC Traditional name
1-bromo-4-chloro-2-fluoro-3-methylbenzene
Synonyms
1-Bromo-4-chloro-2-fluoro-3-methylbenzene
CAS Number
943830-58-8
PubChem SID
180680031
PubChem CID
13340108

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD217973 Please log in.
Data Source Data ID
PubChem 13340108 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0021663  LogD (pH = 7.4) 4.0021663 
Log P 4.0021663  Molar Refractivity 43.7432 cm3
Polarizability 16.670591 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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