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174913-12-3 molecular structure
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1-bromo-3-chloro-5-methoxybenzene

ChemBase ID: 70980
Molecular Formular: C7H6BrClO
Molecular Mass: 221.47894
Monoisotopic Mass: 219.92905449
SMILES and InChIs

SMILES:
c1(cc(cc(c1)OC)Cl)Br
Canonical SMILES:
COc1cc(Cl)cc(c1)Br
InChI:
InChI=1S/C7H6BrClO/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3
InChIKey:
VOGGSKPTKSAXHR-UHFFFAOYSA-N

Cite this record

CBID:70980 http://www.chembase.cn/molecule-70980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3-chloro-5-methoxybenzene
IUPAC Traditional name
1-bromo-3-chloro-5-methoxybenzene
Synonyms
1-Bromo-3-chloro-5-methoxybenzene
3-Bromo-5-chloroanisole
CAS Number
174913-12-3
MDL Number
MFCD11035921
PubChem SID
162036688
PubChem CID
21949840

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.188372  LogD (pH = 7.4) 3.188372 
Log P 3.188372  Molar Refractivity 44.9488 cm3
Polarizability 17.63173 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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