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6793-92-6 molecular structure
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1-(benzyloxy)-4-bromobenzene

ChemBase ID: 9915
Molecular Formular: C13H11BrO
Molecular Mass: 263.12984
Monoisotopic Mass: 261.99932697
SMILES and InChIs

SMILES:
c1c(ccc(c1)Br)OCc1ccccc1
Canonical SMILES:
Brc1ccc(cc1)OCc1ccccc1
InChI:
InChI=1S/C13H11BrO/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKey:
OUQSGILAXUXMGI-UHFFFAOYSA-N

Cite this record

CBID:9915 http://www.chembase.cn/molecule-9915.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzyloxy)-4-bromobenzene
IUPAC Traditional name
1-(benzyloxy)-4-bromobenzene
Synonyms
4-Benzyloxybromobenzene
Benzyl p-Bromophenyl Ether
1-Bromo-4-(benzyloxy)benzene
1-Bromo-4-(phenylmethoxy)benzene
4-(Benzyloxy)bromobenzene
Benzyl 4-Bromophenyl Ether
p-(Benzyloxy)bromobenzene
p-(Benzyloxy)phenyl Bromide
p-Bromophenyl Benzyl Ether
4-Benzyloxy-1-bromobenzene
1-Bromo-4-(phenylmethoxy)benzene
4-Benzyloxybromobenzene
1-Bromo-4-benzyloxybenzene
1-Benzyloxy-4-bromobenzene
4-苄氧基溴苯
1-苯甲氧基-4-溴苯
CAS Number
6793-92-6
EC Number
000-000-0
MDL Number
MFCD00028016
Beilstein Number
1371040
PubChem SID
160973222
24873669
PubChem CID
138835

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3088  LogD (pH = 7.4) 4.3088 
Log P 4.3088  Molar Refractivity 64.7566 cm3
Polarizability 25.123045 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
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Hexane expand Show data source
Apperance
White Solid expand Show data source
Melting Point
60-63 °C(lit.) expand Show data source
61-63°C expand Show data source
61-63°C expand Show data source
Boiling Point
166-167 °C/4 mmHg(lit.) expand Show data source
166-167°C/4mm expand Show data source
166-167°C/3mm expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
96% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5CH2OC6H4Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 513032 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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