Home > Compound List > Compound details
7035-03-2 molecular structure
click picture or here to close

2-(2-methoxyphenyl)acetonitrile

ChemBase ID: 148946
Molecular Formular: C9H9NO
Molecular Mass: 147.17386
Monoisotopic Mass: 147.06841391
SMILES and InChIs

SMILES:
COc1ccccc1CC#N
Canonical SMILES:
N#CCc1ccccc1OC
InChI:
InChI=1S/C9H9NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5H,6H2,1H3
InChIKey:
DWJKILXTMUGXOU-UHFFFAOYSA-N

Cite this record

CBID:148946 http://www.chembase.cn/molecule-148946.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methoxyphenyl)acetonitrile
IUPAC Traditional name
2-(2-methoxyphenyl)acetonitrile
Synonyms
2-Methoxybenzyl cyanide
2-Methoxybenzyl cyanide
2-Methoxyphenylacetonitrile
邻甲氧基苯乙腈
2-甲氧基苯乙腈
2-甲氧基苯基乙腈
CAS Number
7035-03-2
EC Number
230-314-5
MDL Number
MFCD00001902
Beilstein Number
2087748
PubChem SID
162243116
24850883
PubChem CID
81496

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81496 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.744603  H Acceptors
H Donor LogD (pH = 5.5) 1.5112717 
LogD (pH = 7.4) 1.5112715  Log P 1.5112717 
Molar Refractivity 42.8081 cm3 Polarizability 16.36542 Å3
Polar Surface Area 33.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
65-67 °C(lit.) expand Show data source
66-70°C expand Show data source
Boiling Point
141-143°C/15mm expand Show data source
143 °C/15 mmHg(lit.) expand Show data source
Flash Point
129°C(264°F) expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
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
25-52/53 expand Show data source
Safety Statements
36/37-45-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H402-H412 expand Show data source
GHS Precautionary statements
P273-P264-P301+P310-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
CH3OC6H4CH2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 180645 external link
Packaging
50, 250 g in glass bottle

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