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35167-81-8 molecular structure
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4-(2-isocyanatoethyl)-1,2-dimethoxybenzene

ChemBase ID: 152954
Molecular Formular: C11H13NO3
Molecular Mass: 207.22582
Monoisotopic Mass: 207.08954328
SMILES and InChIs

SMILES:
COc1ccc(cc1OC)CCN=C=O
Canonical SMILES:
O=C=NCCc1ccc(c(c1)OC)OC
InChI:
InChI=1S/C11H13NO3/c1-14-10-4-3-9(5-6-12-8-13)7-11(10)15-2/h3-4,7H,5-6H2,1-2H3
InChIKey:
VSGOCFOCTSWQHG-UHFFFAOYSA-N

Cite this record

CBID:152954 http://www.chembase.cn/molecule-152954.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-isocyanatoethyl)-1,2-dimethoxybenzene
IUPAC Traditional name
4-(2-isocyanatoethyl)-1,2-dimethoxybenzene
Synonyms
3,4-Dimethoxyphenethyl isocyanate
3,4-二甲氧基苯乙基异氰酸酯
CAS Number
35167-81-8
MDL Number
MFCD04039914
PubChem SID
162247096
24874765
PubChem CID
5193991

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
571873 external link Add to cart Please log in.
Data Source Data ID
PubChem 5193991 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 1.6551722  LogD (pH = 7.4) 1.6551722 
Log P 1.6551722  Molar Refractivity 55.6322 cm3
Polarizability 21.323065 Å3 Polar Surface Area 47.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
295-296 °C(lit.) expand Show data source
Density
1.1370 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5360(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38-42 expand Show data source
Safety Statements
23-26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H334-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
(CH3O)2C6H3CH2CH2NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 571873 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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