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42973-56-8 molecular structure
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2-(2-hydroxy-3-methoxyphenyl)acetonitrile

ChemBase ID: 6690
Molecular Formular: C9H9NO2
Molecular Mass: 163.17326
Monoisotopic Mass: 163.06332853
SMILES and InChIs

SMILES:
c1cc(c(c(c1)CC#N)O)OC
Canonical SMILES:
N#CCc1cccc(c1O)OC
InChI:
InChI=1S/C9H9NO2/c1-12-8-4-2-3-7(5-6-10)9(8)11/h2-4,11H,5H2,1H3
InChIKey:
HGPGOFBJMBBPAX-UHFFFAOYSA-N

Cite this record

CBID:6690 http://www.chembase.cn/molecule-6690.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-hydroxy-3-methoxyphenyl)acetonitrile
IUPAC Traditional name
2-(2-hydroxy-3-methoxyphenyl)acetonitrile
Synonyms
2-Hydroxy-3-methoxyphenylacetonitrile
CAS Number
42973-56-8
MDL Number
MFCD00060693
PubChem SID
160969997
PubChem CID
142643

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
001457 external link Add to cart Please log in.
Data Source Data ID
PubChem 142643 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.692338  H Acceptors
H Donor LogD (pH = 5.5) 1.2076787 
LogD (pH = 7.4) 1.2055118  Log P 1.2077063 
Molar Refractivity 44.789 cm3 Polarizability 16.979036 Å3
Polar Surface Area 53.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104-106°C expand Show data source
Storage Warning
IRRITANT-HARMFUL expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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