Home > Compound List > Compound details
1016-19-9 molecular structure
click picture or here to close

5-isocyanato-1,2,3-trimethoxybenzene

ChemBase ID: 35897
Molecular Formular: C10H11NO4
Molecular Mass: 209.19864
Monoisotopic Mass: 209.06880784
SMILES and InChIs

SMILES:
c1(c(cc(cc1OC)N=C=O)OC)OC
Canonical SMILES:
O=C=Nc1cc(OC)c(c(c1)OC)OC
InChI:
InChI=1S/C10H11NO4/c1-13-8-4-7(11-6-12)5-9(14-2)10(8)15-3/h4-5H,1-3H3
InChIKey:
MJJXWPHZDBIHIM-UHFFFAOYSA-N

Cite this record

CBID:35897 http://www.chembase.cn/molecule-35897.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-isocyanato-1,2,3-trimethoxybenzene
IUPAC Traditional name
5-isocyanato-1,2,3-trimethoxybenzene
Synonyms
3,4,5-Trimethoxyphenyl isocyanate
5-Isocyanato-1,2,3-trimethoxybenzene
3,4,5-三甲氧基异氰酸苯酯
3,4,5-三甲氧基苯基异氰酸酯
CAS Number
1016-19-9
MDL Number
MFCD00013861
Beilstein Number
2736347
PubChem SID
24869134
160999204
PubChem CID
517766

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 517766 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4097877  LogD (pH = 7.4) 1.4097877 
Log P 1.4097877  Molar Refractivity 54.5196 cm3
Polarizability 20.259201 Å3 Polar Surface Area 57.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
39-41°C expand Show data source
42-45 °C(lit.) expand Show data source
Boiling Point
102-110°C/0.4mm 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
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
III expand Show data source
Risk Statements
20/21/22-36/37/38 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
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H331-H302-H315-H319-H335-H334 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P285-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
97% expand Show data source
Linear Formula
(CH3O)3C6H2NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 456187 external link
Packaging
1, 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