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13047-06-8 molecular structure
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(2-bromophenyl)(phenyl)methanone

ChemBase ID: 8809
Molecular Formular: C13H9BrO
Molecular Mass: 261.11396
Monoisotopic Mass: 259.98367691
SMILES and InChIs

SMILES:
c1(C(=O)c2ccccc2)c(cccc1)Br
Canonical SMILES:
Brc1ccccc1C(=O)c1ccccc1
InChI:
InChI=1S/C13H9BrO/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9H
InChIKey:
ABEVIHIQUUXDMS-UHFFFAOYSA-N

Cite this record

CBID:8809 http://www.chembase.cn/molecule-8809.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-bromophenyl)(phenyl)methanone
IUPAC Traditional name
(2-bromophenyl)(phenyl)methanone
Synonyms
2-Bromobenzophenone
(2-Bromophenyl)(phenyl)methanone
(2-Bromophenyl)phenylmethanone
2-Bromobenzophenone
(2-Bromo-phenyl)-phenyl-methanone
2-溴苯甲酮
CAS Number
13047-06-8
MDL Number
MFCD00032462
PubChem SID
160972116
24885739
PubChem CID
2735534

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 24.668388 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
42°C expand Show data source
72 - 74°C expand Show data source
Boiling Point
345°C expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.4309 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.6254 expand Show data source
Hydrophobicity(logP)
3.859 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
UN Number
3077 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
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
51/53 expand Show data source
Safety Statements
61 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS09 expand Show data source
GHS Hazard statements
H411 expand Show data source
GHS Precautionary statements
P273 expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C13H9BrO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 682926 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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