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14894-77-0 molecular structure
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2,4,5-trimethoxybenzonitrile

ChemBase ID: 245487
Molecular Formular: C10H11NO3
Molecular Mass: 193.19924
Monoisotopic Mass: 193.07389322
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)OC)OC)OC)C#N
Canonical SMILES:
COc1cc(C#N)c(cc1OC)OC
InChI:
InChI=1S/C10H11NO3/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-5H,1-3H3
InChIKey:
QYLMOMNYCPHSJW-UHFFFAOYSA-N

Cite this record

CBID:245487 http://www.chembase.cn/molecule-245487.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,5-trimethoxybenzonitrile
IUPAC Traditional name
2,4,5-trimethoxybenzonitrile
Synonyms
2,4,5-trimethoxybenzonitrile
CAS Number
14894-77-0
MDL Number
MFCD00017530
PubChem SID
164301397
PubChem CID
910015

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12330 external link Add to cart Please log in.
Data Source Data ID
PubChem 910015 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3563282  LogD (pH = 7.4) 1.3563282 
Log P 1.3563282  Molar Refractivity 51.1692 cm3
Polarizability 19.733658 Å3 Polar Surface Area 51.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.519 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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