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52407-43-9 molecular structure
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2-(1-benzofuran-3-yl)acetonitrile

ChemBase ID: 10302
Molecular Formular: C10H7NO
Molecular Mass: 157.16868
Monoisotopic Mass: 157.05276385
SMILES and InChIs

SMILES:
c1ccc2occ(c2c1)CC#N
Canonical SMILES:
N#CCc1coc2c1cccc2
InChI:
InChI=1S/C10H7NO/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7H,5H2
InChIKey:
BJAJKVZABJZXDC-UHFFFAOYSA-N

Cite this record

CBID:10302 http://www.chembase.cn/molecule-10302.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-benzofuran-3-yl)acetonitrile
IUPAC Traditional name
2-(1-benzofuran-3-yl)acetonitrile
Synonyms
1-benzofuran-3-ylacetonitrile
Benzo[b]furan-3-acetonitrile
3-Benzo[b]furylacetonitrile
Benzofuran-3-acetonitrile
苯并[b]呋喃-3-乙腈
苯并呋喃-3-乙腈
CAS Number
52407-43-9
EC Number
000-000-0
MDL Number
MFCD02183555
Beilstein Number
1282785
PubChem SID
24882937
160973609
PubChem CID
2769401

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.334415  H Acceptors
H Donor LogD (pH = 5.5) 1.8280658 
LogD (pH = 7.4) 1.8280159  Log P 1.8280663 
Molar Refractivity 45.186 cm3 Polarizability 18.246296 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
38-39°C expand Show data source
38-39°C expand Show data source
38-42 °C(lit.) expand Show data source
Boiling Point
120 °C/0.5 mmHg(lit.) expand Show data source
120°C/0.5mm expand Show data source
120-122°C/4mm expand Show data source
Storage Warning
IRRITANT, IRRITANT-HARMFUL expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) 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
22-36 expand Show data source
36/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C10H7NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 638420 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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