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27005-52-3 molecular structure
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2-(2-phenyl-1H-indol-3-yl)acetonitrile

ChemBase ID: 295660
Molecular Formular: C16H12N2
Molecular Mass: 232.27988
Monoisotopic Mass: 232.10004839
SMILES and InChIs

SMILES:
c1ccc(cc1)c1c(c2ccccc2[nH]1)CC#N
Canonical SMILES:
N#CCc1c([nH]c2c1cccc2)c1ccccc1
InChI:
InChI=1S/C16H12N2/c17-11-10-14-13-8-4-5-9-15(13)18-16(14)12-6-2-1-3-7-12/h1-9,18H,10H2
InChIKey:
CNAHOBNLHXZPRN-UHFFFAOYSA-N

Cite this record

CBID:295660 http://www.chembase.cn/molecule-295660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-phenyl-1H-indol-3-yl)acetonitrile
IUPAC Traditional name
2-(2-phenyl-1H-indol-3-yl)acetonitrile
Synonyms
2-Phenylindole-3-acetonitrile
2-苯基吲哚-3-乙腈
CAS Number
27005-52-3
MDL Number
MFCD00798596
PubChem SID
180681191
PubChem CID
7021099

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
B20993 external link Add to cart Please log in.
Data Source Data ID
PubChem 7021099 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.469257  H Acceptors
H Donor LogD (pH = 5.5) 3.3349314 
LogD (pH = 7.4) 3.3349311  Log P 3.3349314 
Molar Refractivity 72.4451 cm3 Polarizability 30.209473 Å3
Polar Surface Area 39.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
9-36/37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312 expand Show data source
GHS Precautionary statements
P261-P280-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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