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27983-04-6 molecular structure
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1-(3-bromopropoxy)-4-chlorobenzene

ChemBase ID: 18230
Molecular Formular: C9H10BrClO
Molecular Mass: 249.5321
Monoisotopic Mass: 247.96035462
SMILES and InChIs

SMILES:
c1(Cl)ccc(cc1)OCCCBr
Canonical SMILES:
BrCCCOc1ccc(cc1)Cl
InChI:
InChI=1S/C9H10BrClO/c10-6-1-7-12-9-4-2-8(11)3-5-9/h2-5H,1,6-7H2
InChIKey:
QVEAVDHTWIVBSX-UHFFFAOYSA-N

Cite this record

CBID:18230 http://www.chembase.cn/molecule-18230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromopropoxy)-4-chlorobenzene
IUPAC Traditional name
1-(3-bromopropoxy)-4-chlorobenzene
Synonyms
1-(3-Bromo-propoxy)-4-chloro-benzene
1-(3-bromopropoxy)-4-chlorobenzene
CAS Number
27983-04-6
MDL Number
MFCD00596632
PubChem SID
160981537
PubChem CID
223534

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 223534 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.329564  LogD (pH = 7.4) 3.329564 
Log P 3.329564  Molar Refractivity 54.5182 cm3
Polarizability 21.142885 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
34 - 36°C expand Show data source
Hydrophobicity(logP)
3.975 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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