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22071-24-5 molecular structure
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[3-(bromomethyl)phenyl](phenyl)methanone

ChemBase ID: 10654
Molecular Formular: C14H11BrO
Molecular Mass: 275.14054
Monoisotopic Mass: 273.99932697
SMILES and InChIs

SMILES:
O=C(c1ccccc1)c1cccc(c1)CBr
Canonical SMILES:
BrCc1cccc(c1)C(=O)c1ccccc1
InChI:
InChI=1S/C14H11BrO/c15-10-11-5-4-8-13(9-11)14(16)12-6-2-1-3-7-12/h1-9H,10H2
InChIKey:
SZJQXQICJDHRJE-UHFFFAOYSA-N

Cite this record

CBID:10654 http://www.chembase.cn/molecule-10654.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(bromomethyl)phenyl](phenyl)methanone
IUPAC Traditional name
[3-(bromomethyl)phenyl](phenyl)methanone
Synonyms
[3-(Bromomethyl)phenyl]phenylmethanone
3-(Bromomethyl)benzophenone
3-Benzoylbenzyl bromide
CAS Number
22071-24-5
MDL Number
MFCD00044727
PubChem SID
160973961
PubChem CID
89586

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 89586 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.205336  LogD (pH = 7.4) 4.205336 
Log P 4.205336  Molar Refractivity 69.4839 cm3
Polarizability 26.400024 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
Melting Point
67°C expand Show data source
Boiling Point
128°C/4mm expand Show data source
Storage Warning
LACHRYMATOR, CORROSIVE expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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