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22078-59-7 molecular structure
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5-(3-chlorophenyl)furan-2-carbaldehyde

ChemBase ID: 25851
Molecular Formular: C11H7ClO2
Molecular Mass: 206.62508
Monoisotopic Mass: 206.01345714
SMILES and InChIs

SMILES:
c1(oc(cc1)C=O)c1cc(Cl)ccc1
Canonical SMILES:
O=Cc1ccc(o1)c1cccc(c1)Cl
InChI:
InChI=1S/C11H7ClO2/c12-9-3-1-2-8(6-9)11-5-4-10(7-13)14-11/h1-7H
InChIKey:
FIGLPGGFAIZKFQ-UHFFFAOYSA-N

Cite this record

CBID:25851 http://www.chembase.cn/molecule-25851.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3-chlorophenyl)furan-2-carbaldehyde
IUPAC Traditional name
5-(3-chlorophenyl)furan-2-carbaldehyde
Synonyms
5-(3-chlorophenyl)furan-2-carbaldehyde
5-(3-Chlorophenyl)-2-furancarboxaldehyde
5-(3-Chlorophenyl)furfural
5-(3-Chlorophenyl)-2-furaldehyde
5-(3-氯苯基)-2-呋喃甲醛
5-(3-氯苯基)糠醛
CAS Number
22078-59-7
MDL Number
MFCD00214773
PubChem SID
24866817
160989158
PubChem CID
609822

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.917266  LogD (pH = 7.4) 2.917266 
Log P 2.917266  Molar Refractivity 54.8514 cm3
Polarizability 21.906721 Å3 Polar Surface Area 30.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
109-111 °C(lit.) expand Show data source
115 - 117 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
Empirical Formula (Hill Notation)
C11H7ClO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 428485 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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