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52939-07-8 molecular structure
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5-(4-chlorophenyl)furan-2-carbonitrile

ChemBase ID: 57978
Molecular Formular: C11H6ClNO
Molecular Mass: 203.62444
Monoisotopic Mass: 203.0137915
SMILES and InChIs

SMILES:
c1(oc(cc1)C#N)c1ccc(cc1)Cl
Canonical SMILES:
N#Cc1ccc(o1)c1ccc(cc1)Cl
InChI:
InChI=1S/C11H6ClNO/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11/h1-6H
InChIKey:
JTGMARZVNVXBRE-UHFFFAOYSA-N

Cite this record

CBID:57978 http://www.chembase.cn/molecule-57978.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-chlorophenyl)furan-2-carbonitrile
IUPAC Traditional name
5-(4-chlorophenyl)furan-2-carbonitrile
Synonyms
5-(4-Chlorophenyl)-2-furonitrile
5-(4-Chlorophenyl)-2-furonitrile
5-(4-氯苯基)-2-糠腈
CAS Number
52939-07-8
MDL Number
MFCD02256036
PubChem SID
24881048
162062741
PubChem CID
4013651

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4013651 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.06086  LogD (pH = 7.4) 3.06086 
Log P 3.06086  Molar Refractivity 53.989 cm3
Polarizability 21.844477 Å3 Polar Surface Area 36.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
75-79 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 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
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H6ClNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 588903 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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