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2024-83-1 molecular structure
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3,4-dimethoxybenzonitrile

ChemBase ID: 86752
Molecular Formular: C9H9NO2
Molecular Mass: 163.17326
Monoisotopic Mass: 163.06332853
SMILES and InChIs

SMILES:
O(c1c(ccc(c1)C#N)OC)C
Canonical SMILES:
COc1cc(C#N)ccc1OC
InChI:
InChI=1S/C9H9NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,1-2H3
InChIKey:
OSEQIDSFSBWXRE-UHFFFAOYSA-N

Cite this record

CBID:86752 http://www.chembase.cn/molecule-86752.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dimethoxybenzonitrile
IUPAC Traditional name
3,4-dimethoxybenzonitrile
Synonyms
4-Cyanoveratrole
Veratronitrile
3,4-Dimethoxybenzonitrile
4-CYANOVERATROLE
3,4-Dimethoxybenzonitrile
3,4-二甲氧基苯甲腈
CAS Number
2024-83-1
EC Number
217-969-2
MDL Number
MFCD00001802
Beilstein Number
1451651
PubChem SID
24893256
162073868
PubChem CID
74842

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5139995  LogD (pH = 7.4) 1.5139995 
Log P 1.5139995  Molar Refractivity 44.706 cm3
Polarizability 17.196644 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
65-69°C expand Show data source
68-70 °C(lit.) expand Show data source
68-70°C expand Show data source
Storage Warning
Toxic/Harmful expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 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
R:34 expand Show data source
Safety Statements
26-36 expand Show data source
9-26-36/37 expand Show data source
S:26-27/28-36/37/39-46-64 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99% expand Show data source
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
(CH3O)2C6H3CN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05211024 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 05208698 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D132306 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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