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219312-01-3 molecular structure
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2-(3-aminophenoxy)acetonitrile

ChemBase ID: 117869
Molecular Formular: C8H8N2O
Molecular Mass: 148.16192
Monoisotopic Mass: 148.06366289
SMILES and InChIs

SMILES:
N#CCOc1cc(N)ccc1
Canonical SMILES:
N#CCOc1cccc(c1)N
InChI:
InChI=1S/C8H8N2O/c9-4-5-11-8-3-1-2-7(10)6-8/h1-3,6H,5,10H2
InChIKey:
BIHMHFUQWCIATN-UHFFFAOYSA-N

Cite this record

CBID:117869 http://www.chembase.cn/molecule-117869.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-aminophenoxy)acetonitrile
IUPAC Traditional name
2-(3-aminophenoxy)acetonitrile
Synonyms
(3-aminophenoxy)acetonitrile
CAS Number
219312-01-3
MDL Number
MFCD09807835
PubChem SID
162089717
PubChem CID
18789699

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18789699 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5156545  LogD (pH = 7.4) 0.5224929 
Log P 0.52258074  Molar Refractivity 42.2855 cm3
Polarizability 15.670501 Å3 Polar Surface Area 59.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.715 expand Show data source
Hydrophobicity(logP)
-0.011 expand Show data source
Purity
95% expand Show data source
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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