Home > Compound List > Compound details
25978-74-9 molecular structure
click picture or here to close

methyl 3-cyano-4-methoxybenzoate

ChemBase ID: 86940
Molecular Formular: C10H9NO3
Molecular Mass: 191.18336
Monoisotopic Mass: 191.05824315
SMILES and InChIs

SMILES:
N#Cc1c(ccc(c1)C(=O)OC)OC
Canonical SMILES:
COC(=O)c1ccc(c(c1)C#N)OC
InChI:
InChI=1S/C10H9NO3/c1-13-9-4-3-7(10(12)14-2)5-8(9)6-11/h3-5H,1-2H3
InChIKey:
RYJSFYBJYKFNCF-UHFFFAOYSA-N

Cite this record

CBID:86940 http://www.chembase.cn/molecule-86940.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-cyano-4-methoxybenzoate
IUPAC Traditional name
methyl 3-cyano-4-methoxybenzoate
Synonyms
3-Cyano-4-methoxybenzoic acid methyl ester
Methyl 3-cyano-4-methoxybenzoate
methyl 3-cyano-4-methoxybenzoate
3-氰-4-甲氧基苯甲酸甲酯
CAS Number
25978-74-9
EC Number
000-000-0
MDL Number
MFCD00052930
Beilstein Number
2374769
PubChem SID
162074056
PubChem CID
2801011

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6751477  LogD (pH = 7.4) 1.6751477 
Log P 1.6751477  Molar Refractivity 50.2681 cm3
Polarizability 19.123774 Å3 Polar Surface Area 59.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
123-127°C expand Show data source
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
20/22 expand Show data source
Safety Statements
9-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302 expand Show data source
GHS Precautionary statements
P261-P321-P304+P340-P311-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle