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50670-49-0 molecular structure
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1-bromo-4-(4-methylphenyl)benzene

ChemBase ID: 52967
Molecular Formular: C13H11Br
Molecular Mass: 247.13044
Monoisotopic Mass: 246.00441235
SMILES and InChIs

SMILES:
c1c(ccc(c1)c1ccc(cc1)C)Br
Canonical SMILES:
Cc1ccc(cc1)c1ccc(cc1)Br
InChI:
InChI=1S/C13H11Br/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12/h2-9H,1H3
InChIKey:
MYWLXURJCXISCT-UHFFFAOYSA-N

Cite this record

CBID:52967 http://www.chembase.cn/molecule-52967.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-(4-methylphenyl)benzene
1-(4-bromophenyl)-4-methylbenzene
IUPAC Traditional name
1-bromo-4-(4-methylphenyl)benzene
1-(4-bromophenyl)-4-methylbenzene
Synonyms
4-Bromo-4'-methylbiphenyl
4-Bromo-4'-methylbiphenyl
4-溴-4'-甲基联苯
CAS Number
50670-49-0
MDL Number
MFCD00466236
PubChem SID
162057730
PubChem CID
521291

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 521291 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.902645  LogD (pH = 7.4) 4.902645 
Log P 4.902645  Molar Refractivity 63.8582 cm3
Polarizability 25.674852 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
136°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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