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1200-03-9 molecular structure
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(4-bromobutoxy)benzene

ChemBase ID: 147726
Molecular Formular: C10H13BrO
Molecular Mass: 229.11362
Monoisotopic Mass: 228.01497704
SMILES and InChIs

SMILES:
c1ccc(cc1)OCCCCBr
Canonical SMILES:
BrCCCCOc1ccccc1
InChI:
InChI=1S/C10H13BrO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKey:
QBLISOIWPZSVIK-UHFFFAOYSA-N

Cite this record

CBID:147726 http://www.chembase.cn/molecule-147726.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-bromobutoxy)benzene
IUPAC Traditional name
(4-bromobutoxy)benzene
Synonyms
(4-Bromobutoxy)benzene
4-Phenoxybutyl bromide
Phenoxybutyl bromide
4-Bromobutyl phenyl ether
(4-bromobutoxy)benzene
4-Bromobutyl phenyl ether
(4-Bromobutoxy)benzene
4-苯氧基丁基溴
4-苯氧基溴丁烷
苯氧基丁基溴
4-溴丁基苯基醚
(4-溴丁氧基)苯
CAS Number
1200-03-9
EC Number
214-849-1
MDL Number
MFCD00000262
Beilstein Number
2044374
PubChem SID
24848058
162241910
PubChem CID
70986

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.242882  LogD (pH = 7.4) 3.242882 
Log P 3.242882  Molar Refractivity 54.358 cm3
Polarizability 21.011309 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)
Melting Point
36 - 38°C expand Show data source
40-43°C expand Show data source
41-43 °C(lit.) expand Show data source
Boiling Point
153-154°C/18mm expand Show data source
153-156 °C/18 mmHg(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
>113 °C expand Show data source
>235.4 °F expand Show data source
Hydrophobicity(logP)
3.501 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
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Linear Formula
C6H5OCH2CH2CH2CH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 132543 external link
Packaging
5, 25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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