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181297-72-3 molecular structure
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2-(3-chlorophenoxy)benzaldehyde

ChemBase ID: 40270
Molecular Formular: C13H9ClO2
Molecular Mass: 232.66236
Monoisotopic Mass: 232.02910721
SMILES and InChIs

SMILES:
c1(Oc2cc(Cl)ccc2)c(C=O)cccc1
Canonical SMILES:
O=Cc1ccccc1Oc1cccc(c1)Cl
InChI:
InChI=1S/C13H9ClO2/c14-11-5-3-6-12(8-11)16-13-7-2-1-4-10(13)9-15/h1-9H
InChIKey:
JEPWDAWNQGZIFB-UHFFFAOYSA-N

Cite this record

CBID:40270 http://www.chembase.cn/molecule-40270.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-chlorophenoxy)benzaldehyde
IUPAC Traditional name
2-(3-chlorophenoxy)benzaldehyde
Synonyms
2-(3-Chlorophenoxy)benzenecarbaldehyde
CAS Number
181297-72-3
MDL Number
MFCD01568769
PubChem SID
162045033
PubChem CID
2763428

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763428 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.79008  LogD (pH = 7.4) 3.79008 
Log P 3.79008  Molar Refractivity 63.6876 cm3
Polarizability 24.414701 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
35-37°C expand Show data source
Boiling Point
130 - 132 °C @ 0.05mm Hg expand Show data source
130-132°C/0.05mm 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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