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203302-92-5 molecular structure
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1-bromo-2-chloro-4-fluoro-3-methylbenzene

ChemBase ID: 100916
Molecular Formular: C7H5BrClF
Molecular Mass: 223.4700032
Monoisotopic Mass: 221.92471806
SMILES and InChIs

SMILES:
Clc1c(c(ccc1Br)F)C
Canonical SMILES:
Fc1ccc(c(c1C)Cl)Br
InChI:
InChI=1S/C7H5BrClF/c1-4-6(10)3-2-5(8)7(4)9/h2-3H,1H3
InChIKey:
VHQALVHKNXDJRY-UHFFFAOYSA-N

Cite this record

CBID:100916 http://www.chembase.cn/molecule-100916.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-chloro-4-fluoro-3-methylbenzene
IUPAC Traditional name
1-bromo-2-chloro-4-fluoro-3-methylbenzene
Synonyms
1-Bromo-2-chloro-4-fluoro-3-methylbenzene
3-Bromo-2-chloro-6-fluorotoluene 97%
3-Bromo-2-chloro-6-fluorotoluene
CAS Number
203302-92-5
MDL Number
MFCD00236591
PubChem SID
162086664
PubChem CID
2736227

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736227 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 16.679379 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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