Home > Compound List > Compound details
56309-62-7 molecular structure
click picture or here to close

2-isocyanato-1,4-dimethoxybenzene

ChemBase ID: 35536
Molecular Formular: C9H9NO3
Molecular Mass: 179.17266
Monoisotopic Mass: 179.05824315
SMILES and InChIs

SMILES:
C(=Nc1cc(ccc1OC)OC)=O
Canonical SMILES:
O=C=Nc1cc(OC)ccc1OC
InChI:
InChI=1S/C9H9NO3/c1-12-7-3-4-9(13-2)8(5-7)10-6-11/h3-5H,1-2H3
InChIKey:
XNQBFHMCUNRKPM-UHFFFAOYSA-N

Cite this record

CBID:35536 http://www.chembase.cn/molecule-35536.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-isocyanato-1,4-dimethoxybenzene
IUPAC Traditional name
2-isocyanato-1,4-dimethoxybenzene
Synonyms
2-Isocyanato-1,4-dimethoxybenzene
2,5-Dimethoxyphenyl isocyanate
2,5-二甲氧基苯基异氰酸酯
异氰酸 2,5-二甲氧基苯酯
CAS Number
56309-62-7
MDL Number
MFCD00002006
Beilstein Number
3267303
PubChem SID
24855165
160998843
PubChem CID
4178425

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4178425 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5674589  LogD (pH = 7.4) 1.5674589 
Log P 1.5674589  Molar Refractivity 48.0564 cm3
Polarizability 17.7084 Å3 Polar Surface Area 47.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
38-42°C expand Show data source
40-42 °C(lit.) expand Show data source
Boiling Point
152-154 °C/26 mmHg(lit.) expand Show data source
152-154°C/26mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Storage Warning
IRRITANT expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2206 expand Show data source
UN2811 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
2 expand Show data source
III expand Show data source
Risk Statements
20/21/22-36/37/38-42 expand Show data source
20/22-36/37/38-42 expand Show data source
Safety Statements
22-26-36/37-45 expand Show data source
26-36/37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302 + H312 + H332-H315-H319-H334-H335 expand Show data source
H331-H302-H315-H319-H335-H334 expand Show data source
GHS Precautionary statements
P260-P280H-P305+P351+P338-P309-P310 expand Show data source
P261-P280-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 2206 6.1/PG 2 expand Show data source
Purity
97% expand Show data source
99% expand Show data source
Linear Formula
(CH3O)2C6H3NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 251895 external link
Packaging
5 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