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90-90-4 molecular structure
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(4-bromophenyl)(phenyl)methanone

ChemBase ID: 108929
Molecular Formular: C13H9BrO
Molecular Mass: 261.11396
Monoisotopic Mass: 259.98367691
SMILES and InChIs

SMILES:
Brc1ccc(cc1)C(=O)c1ccccc1
Canonical SMILES:
Brc1ccc(cc1)C(=O)c1ccccc1
InChI:
InChI=1S/C13H9BrO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H
InChIKey:
KEOLYBMGRQYQTN-UHFFFAOYSA-N

Cite this record

CBID:108929 http://www.chembase.cn/molecule-108929.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-bromophenyl)(phenyl)methanone
IUPAC Traditional name
(4-bromophenyl)(phenyl)methanone
Synonyms
p-BROMOBENZOPHENONE
4-Bromobenzophenone
(4-Bromophenyl)(phenyl)methanone
4-溴苯甲酮
CAS Number
90-90-4
EC Number
202-024-9
MDL Number
MFCD00000103
Beilstein Number
1910182
PubChem SID
24891869
162094714
PubChem CID
7030

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2013516  LogD (pH = 7.4) 4.2013516 
Log P 4.2013516  Molar Refractivity 64.2563 cm3
Polarizability 24.665607 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)
Melting Point
79-83°C expand Show data source
79-84 °C(lit.) expand Show data source
Boiling Point
350 °C(lit.) expand Show data source
350°C expand Show data source
RTECS
DJ0350000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
BrC6H4COC6H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05209261 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - B58601 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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