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6812-16-4 molecular structure
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2-hydroxy-3-methoxybenzonitrile

ChemBase ID: 43732
Molecular Formular: C8H7NO2
Molecular Mass: 149.14668
Monoisotopic Mass: 149.04767847
SMILES and InChIs

SMILES:
c1ccc(c(c1OC)O)C#N
Canonical SMILES:
COc1cccc(c1O)C#N
InChI:
InChI=1S/C8H7NO2/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,10H,1H3
InChIKey:
NILKMGHUFOHVMU-UHFFFAOYSA-N

Cite this record

CBID:43732 http://www.chembase.cn/molecule-43732.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-3-methoxybenzonitrile
IUPAC Traditional name
2-hydroxy-3-methoxybenzonitrile
Synonyms
2-Hydroxy-3-methoxybenzenecarbonitrile
2-Hydroxy-3-methoxybenzonitrile
CAS Number
6812-16-4
MDL Number
MFCD02261936
PubChem SID
162048495
PubChem CID
12507071

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12507071 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.650322  H Acceptors
H Donor LogD (pH = 5.5) 1.3678008 
LogD (pH = 7.4) 1.3445593  Log P 1.3681054 
Molar Refractivity 40.2237 cm3 Polarizability 15.292032 Å3
Polar Surface Area 53.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>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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