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69190-56-3 molecular structure
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2-bromo-1-chloro-3-methylbenzene

ChemBase ID: 89856
Molecular Formular: C7H6BrCl
Molecular Mass: 205.47954
Monoisotopic Mass: 203.93413987
SMILES and InChIs

SMILES:
Brc1c(cccc1Cl)C
Canonical SMILES:
Brc1c(C)cccc1Cl
InChI:
InChI=1S/C7H6BrCl/c1-5-3-2-4-6(9)7(5)8/h2-4H,1H3
InChIKey:
ADSIBTDRKLGGEO-UHFFFAOYSA-N

Cite this record

CBID:89856 http://www.chembase.cn/molecule-89856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-chloro-3-methylbenzene
IUPAC Traditional name
2-bromo-1-chloro-3-methylbenzene
Synonyms
2-Bromo-1-chloro-3-methylbenzene
2-Bromo-3-chlorotoluene
CAS Number
69190-56-3
MDL Number
MFCD00060645
PubChem SID
162076711
PubChem CID
2735553

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 2735553 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8594644  LogD (pH = 7.4) 3.8594644 
Log P 3.8594644  Molar Refractivity 43.5268 cm3
Polarizability 16.814253 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
70°C/1mm expand Show data source
Density
1.57 expand Show data source
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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