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56872-27-6 molecular structure
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1-(benzyloxy)-4-bromo-2-chlorobenzene

ChemBase ID: 140522
Molecular Formular: C13H10BrClO
Molecular Mass: 297.5749
Monoisotopic Mass: 295.96035462
SMILES and InChIs

SMILES:
c1ccc(cc1)COc1ccc(cc1Cl)Br
Canonical SMILES:
Brc1ccc(c(c1)Cl)OCc1ccccc1
InChI:
InChI=1S/C13H10BrClO/c14-11-6-7-13(12(15)8-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKey:
RUVDUIQMBVBZFS-UHFFFAOYSA-N

Cite this record

CBID:140522 http://www.chembase.cn/molecule-140522.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzyloxy)-4-bromo-2-chlorobenzene
IUPAC Traditional name
1-(benzyloxy)-4-bromo-2-chlorobenzene
Synonyms
4-Bromo-2-chloro-1-(phenylmethoxy)-benzene
1-Benzyloxy-4-bromo-2-chlorobenzene
1-Benzyloxy-4-bromo-2-chlorobenzene
1-苄氧基-4-溴-2-氯苯
CAS Number
56872-27-6
MDL Number
MFCD09265138
PubChem SID
162234766
24885575
PubChem CID
10913524

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10913524 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.912845  LogD (pH = 7.4) 4.912845 
Log P 4.912845  Molar Refractivity 69.5614 cm3
Polarizability 27.070948 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
58-62 °C 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
37/38-41-50/53 expand Show data source
Safety Statements
26-36/37/39-60-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335-H410 expand Show data source
GHS Precautionary statements
P261-P273-P280-P305 + P351 + P338-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C13H10BrClO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 680567 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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