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31465-35-7 molecular structure
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4-(4-bromophenoxy)aniline

ChemBase ID: 141068
Molecular Formular: C12H10BrNO
Molecular Mass: 264.1179
Monoisotopic Mass: 262.99457595
SMILES and InChIs

SMILES:
c1cc(ccc1N)Oc1ccc(cc1)Br
Canonical SMILES:
Nc1ccc(cc1)Oc1ccc(cc1)Br
InChI:
InChI=1S/C12H10BrNO/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,14H2
InChIKey:
ZQMNUMBREHBKEB-UHFFFAOYSA-N

Cite this record

CBID:141068 http://www.chembase.cn/molecule-141068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-bromophenoxy)aniline
IUPAC Traditional name
4-(4-bromophenoxy)aniline
Synonyms
4-(4-Bromophenoxy)aniline
4-(4-bromophenoxy)aniline
4-(4-溴苯氧基)苯胺
CAS Number
31465-35-7
MDL Number
MFCD00459611
PubChem SID
162235303
PubChem CID
759367

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 759367 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3965228  LogD (pH = 7.4) 3.4131436 
Log P 3.4133596  Molar Refractivity 64.622 cm3
Polarizability 24.511906 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104-108 °C expand Show data source
58 - 60°C expand Show data source
Hydrophobicity(logP)
3.876 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-43 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-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
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C12H10BrNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 695394 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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