Benzene, 1-bromo-4-(hexyloxy)-
PubChem CID
520492
Structure
Molecular Formula
Synonyms
- 30752-19-3
- 1-Bromo-4-(hexyloxy)benzene
- 1-Bromo-4-hexyloxybenzene
- Benzene, 1-bromo-4-(hexyloxy)-
- 4-N-HEXYLOXYBROMOBENZENE
Molecular Weight
257.17 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-27
- Modify:2025-01-11
Chemical Structure Depiction
1-bromo-4-hexoxybenzene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C12H17BrO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
GKLMJONYGGTHHM-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCOC1=CC=C(C=C1)Br
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H17BrO
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 30752-19-3
- 1-Bromo-4-(hexyloxy)benzene
- 1-Bromo-4-hexyloxybenzene
- Benzene, 1-bromo-4-(hexyloxy)-
- 4-N-HEXYLOXYBROMOBENZENE
- 1-(4-bromophenoxy)hexane
- 1-bromo-4-hexoxybenzene
- p-Hexyloxybromobenzene
- p-Bromophenylhexyl ether
- MFCD00173753
- 4-Bromophenyl Hexyl Ether
- 1-Bromo-4-n-Hexyloxybenzene
- 4-Hexyloxybromobenzene
- 4-n-hexyloxyphenyl bromide
- SCHEMBL917535
- DTXSID70885487
- AKOS009157527
- AS-19798
- SY048943
- DB-047898
- B3876
- CS-0152138
- D70349
- J-503244
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
257.17 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
5.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
256.04628 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
256.04628 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
9.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
130
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Instrument Name
Bruker MultiRAM Stand Alone FT-Raman Spectrometer
Technique
FT-Raman
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
Alfa Aesar, Thermo Fisher Scientific
Catalog Number
B20085
Lot Number
10140569
Copyright
Copyright © 2015-2024 John Wiley & Sons, Inc. All Rights Reserved.
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
EPA TSCA Commercial Activity Status
Benzene, 1-bromo-4-(hexyloxy)-: INACTIVE
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=GKLMJONYGGTHHM-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/1-Bromo-4-(hexyloxy)benzenehttps://commonchemistry.cas.org/detail?cas_rn=30752-19-3
- ChemIDplusBenzene, 1-bromo-4-(hexyloxy)-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0030752193ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCABenzene, 1-bromo-4-(hexyloxy)-https://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSToxBenzene, 1-bromo-4-(hexyloxy)-https://comptox.epa.gov/dashboard/DTXSID70885487CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- Nature Chemistry
- SpectraBase1-Bromo-4-n-hexyloxybenzenehttps://spectrabase.com/spectrum/1olRnICUcBB1-Bromo-4-n-hexyloxybenzenehttps://spectrabase.com/spectrum/Fmly8svOsAr1-Bromo-4-n-hexyloxybenzenehttps://spectrabase.com/spectrum/EjhhXS0paf24-(n-Hexyloxy)bromobenzenehttps://spectrabase.com/spectrum/GQz6e5Rqabf
- Springer Nature
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- WikidataBenzene, 1-bromo-4-(hexyloxy)-https://www.wikidata.org/wiki/Q82864114
- PubChem
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388621986https://pubchem.ncbi.nlm.nih.gov/substance/388621986
CONTENTS