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156001-68-2 molecular structure
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methyl 3-cyano-4-hydroxybenzoate

ChemBase ID: 797717
Molecular Formular: C9H7NO3
Molecular Mass: 177.15678
Monoisotopic Mass: 177.04259309
SMILES and InChIs

SMILES:
c1(C(=O)OC)cc(c(cc1)O)C#N
Canonical SMILES:
COC(=O)c1ccc(c(c1)C#N)O
InChI:
InChI=1S/C9H7NO3/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-4,11H,1H3
InChIKey:
AHPCEMBOTQXADD-UHFFFAOYSA-N

Cite this record

CBID:797717 http://www.chembase.cn/molecule-797717.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-cyano-4-hydroxybenzoate
IUPAC Traditional name
methyl 3-cyano-4-hydroxybenzoate
Synonyms
Methyl 3-cyano-4-hydroxy-benzoate
CAS Number
156001-68-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9648 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9648 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.136642  H Acceptors
H Donor LogD (pH = 5.5) 1.5194265 
LogD (pH = 7.4) 1.0835899  Log P 1.5292536 
Molar Refractivity 45.7858 cm3 Polarizability 17.22442 Å3
Polar Surface Area 70.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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