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13338-63-1 molecular structure
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2-(3,4,5-trimethoxyphenyl)acetonitrile

ChemBase ID: 151276
Molecular Formular: C11H13NO3
Molecular Mass: 207.22582
Monoisotopic Mass: 207.08954328
SMILES and InChIs

SMILES:
COc1cc(cc(c1OC)OC)CC#N
Canonical SMILES:
N#CCc1cc(OC)c(c(c1)OC)OC
InChI:
InChI=1S/C11H13NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H3
InChIKey:
ACFJNTXCEQCDBX-UHFFFAOYSA-N

Cite this record

CBID:151276 http://www.chembase.cn/molecule-151276.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4,5-trimethoxyphenyl)acetonitrile
IUPAC Traditional name
2-(3,4,5-trimethoxyphenyl)acetonitrile
Synonyms
3,4,5-Trimethoxybenzyl cyanide
3,4,5-Trimethoxyphenylacetonitrile
2-(3,4,5-TriMethoxyphenyl)acetonitrile
3,4,5-三甲氧基氰化苄
3,4,5-三甲氧基苯乙腈
CAS Number
13338-63-1
EC Number
236-388-5
MDL Number
MFCD00001912
Beilstein Number
2214548
PubChem SID
24846877
162245432
PubChem CID
25887

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.593617  H Acceptors
H Donor LogD (pH = 5.5) 1.1959292 
LogD (pH = 7.4) 1.1959289  Log P 1.1959292 
Molar Refractivity 55.7345 cm3 Polarizability 21.42222 Å3
Polar Surface Area 51.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
74-77 °C expand Show data source
75-79°C expand Show data source
77-79 °C(lit.) expand Show data source
RTECS
AM2475000 expand Show data source
European Hazard Symbols
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
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 expand Show data source
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
9-26-36/37 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-H332 expand Show data source
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
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CH3O)3C6H2CH2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 113360 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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