Molfinder
Home
Support
About Us
Data Source
Statistics
Blogs
Molecule
ID:86752
Structure
Similarity
Functional Group
Text
General Information
Structure
Loading...
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
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
Canonic Smiles
COc1cc(C#N)ccc1OC
Isomeric Smiles
O(c1c(ccc(c1)C#N)OC)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5139995
LogD (pH = 7.4)
1.5139995
Log P
1.5139995
Molar Refractivity
44.706
Polarizability
17.196644
Polar Surface Area
42.25
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...
Quote
Download
Navigation
General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
•
Commercial Catalog
•
Academic Data
Names and Identifiers
•
IUPAC Traditional name
•
Synonyms
•
IUPAC name
Registration numbers
Properties
•
Physical Property
•
Safety Information
•
Product Information
Related Proteins
Molecular Spectra
Molecule Details
•
MP Biomedicals
•
Sigma Aldrich
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
MP Biomedicals
05208698
05211024
Sigma Aldrich
D132306
Chemik
CHB27481
Bide Pharmatech
BD223056
Apollo Scientific
OR2992
Alfa Aesar
A12521
Academic Data
PubChem
74842
Names and Identifiers
IUPAC Traditional name
3,4-dimethoxybenzonitrile
Synonyms
3,4-Dimethoxybenzonitrile
4-CYANOVERATROLE
Veratronitrile
3,4-二甲氧基苯甲腈
3,4-Dimethoxybenzonitrile
4-Cyanoveratrole
IUPAC name
3,4-dimethoxybenzonitrile
Registration numbers
MDL Number
MFCD00001802
EC Number
217-969-2
CAS Number
2024-83-1
PubChem SID
24893256
162073868
PubChem CID
74842
Beilstein Number
1451651
Molecule Details
MP Biomedicals
05208698
MP Biomedicals Rare Chemical collection
05211024
MP Biomedicals Rare Chemical collection
Sigma Aldrich
D132306
Packaging
25 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
MDL Number
•
EC Number
•
CAS Number
•
PubChem SID
•
PubChem CID
•
Beilstein Number
Properties
Physical Property
Melting Point
68-70°C
Source
68-70 °C(lit.)
Source
65-69°C
Source
Safety Information
Storage Warning
Toxic/Harmful
Source
MSDS Link
Download link
Source
Download link
Source
Download link
Source
Safety Statements
S:
26
-
27/28
-
36/37/39
-
46
-
64
Source
26
-
36
Source
9
-
26
-
36/37
Source
Risk Statements
R:
34
Source
20/21/22
-
36/37/38
Source
European Hazard Symbols
Corrosive (C)
Source
Harmful (Xn)
Harmful (X)
GHS Hazard statements
H302
-
H312
-
H315
-
H319
-
H332
-
H335
Source
H331
-
H302
-
H312
-
H315
-
H319
-
H335
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
GHS Signal Word
Warning
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
GHS Precautionary statements
P261
-
P280
-
P305+P351+P338
Source
P261
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
Source
German water hazard class
3
Source
TSCA Listed
否
Source
Packing Group
III
Source
Hazard Class
6.1
Source
UN Number
UN3439
Source
Product Information
Certificate of Analysis
Download link
Source
Download link
Source
Linear Formula
(CH3O)2C6H3CN
Source
Purity
≥99%
Source
98%
Source
98+%
Source
Source
Source
Source
Corrosive (C)
Harmful (Xn)
