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1140-17-6 molecular structure
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2-(4-bromobenzoyl)aniline

ChemBase ID: 70867
Molecular Formular: C13H10BrNO
Molecular Mass: 276.1286
Monoisotopic Mass: 274.99457595
SMILES and InChIs

SMILES:
C(=O)(c1c(cccc1)N)c1ccc(cc1)Br
Canonical SMILES:
Brc1ccc(cc1)C(=O)c1ccccc1N
InChI:
InChI=1S/C13H10BrNO/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h1-8H,15H2
InChIKey:
WIISOMGJWLLMDG-UHFFFAOYSA-N

Cite this record

CBID:70867 http://www.chembase.cn/molecule-70867.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-bromobenzoyl)aniline
IUPAC Traditional name
2-(4-bromobenzoyl)aniline
Synonyms
2-Amino-4'-bromobenzophenone
2-Aminophenyl (4-bromophenyl)methanone
2-Amino-4′-bromobenzophenone
(2-Aminophenyl)(4-bromophenyl)methanone
2-氨苯基(4-溴苯基)甲酮
2-氨基-4'-溴二苯甲酮
CAS Number
1140-17-6
MDL Number
MFCD02181034
PubChem SID
162036575
24885321
PubChem CID
5243931

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0221195  LogD (pH = 7.4) 4.022422 
Log P 4.0224257  Molar Refractivity 68.9567 cm3
Polarizability 25.82694 Å3 Polar Surface Area 43.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
103-110 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) 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
43-51/53 expand Show data source
Safety Statements
36/37-61 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C13H10BrNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 676063 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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