Home > Compound List > Compound details
119413-61-5 molecular structure
click picture or here to close

2-chloro-3,4-dimethoxybenzonitrile

ChemBase ID: 44255
Molecular Formular: C9H8ClNO2
Molecular Mass: 197.61832
Monoisotopic Mass: 197.02435618
SMILES and InChIs

SMILES:
c1(c(ccc(c1Cl)C#N)OC)OC
Canonical SMILES:
COc1c(OC)ccc(c1Cl)C#N
InChI:
InChI=1S/C9H8ClNO2/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-4H,1-2H3
InChIKey:
DVVLTABTKVOGCS-UHFFFAOYSA-N

Cite this record

CBID:44255 http://www.chembase.cn/molecule-44255.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3,4-dimethoxybenzonitrile
IUPAC Traditional name
2-chloro-3,4-dimethoxybenzonitrile
Synonyms
2-Chloro-3,4-dimethoxybenzenecarbonitrile
2-Chloro-3,4-dimethoxybenzonitrile
2-Chloroveratronitrile
2-Chloro-3,4-dimethoxybenzonitrile
2-氯-3,4-二甲氧基苯甲腈
CAS Number
119413-61-5
MDL Number
MFCD00173893
PubChem SID
162049018
PubChem CID
2775136

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1180441  LogD (pH = 7.4) 2.1180441 
Log P 2.1180441  Molar Refractivity 49.5108 cm3
Polarizability 19.144281 Å3 Polar Surface Area 42.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
101-103°C expand Show data source
101-103°C expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
9-26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
>95% expand Show data source
97% 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