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61564-89-4 molecular structure
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5-bromo-2-propoxybenzaldehyde

ChemBase ID: 26017
Molecular Formular: C10H11BrO2
Molecular Mass: 243.09714
Monoisotopic Mass: 241.99424159
SMILES and InChIs

SMILES:
c1(c(ccc(c1)Br)OCCC)C=O
Canonical SMILES:
CCCOc1ccc(cc1C=O)Br
InChI:
InChI=1S/C10H11BrO2/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h3-4,6-7H,2,5H2,1H3
InChIKey:
SASOCTFNKIYVBF-UHFFFAOYSA-N

Cite this record

CBID:26017 http://www.chembase.cn/molecule-26017.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-propoxybenzaldehyde
IUPAC Traditional name
5-bromo-2-propoxybenzaldehyde
Synonyms
5-Bromo-2-propoxybenzaldehyde
CAS Number
61564-89-4
MDL Number
MFCD02257398
PubChem SID
160989324
PubChem CID
2064025

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2064025 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1761599  LogD (pH = 7.4) 3.1761599 
Log P 3.1761599  Molar Refractivity 56.0006 cm3
Polarizability 21.237476 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
47 - 49°C expand Show data source
Hydrophobicity(logP)
3.737 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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