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1793-07-3 molecular structure
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methyl 2-isocyanatobenzoate

ChemBase ID: 150549
Molecular Formular: C9H7NO3
Molecular Mass: 177.15678
Monoisotopic Mass: 177.04259309
SMILES and InChIs

SMILES:
COC(=O)c1ccccc1N=C=O
Canonical SMILES:
O=C=Nc1ccccc1C(=O)OC
InChI:
InChI=1S/C9H7NO3/c1-13-9(12)7-4-2-3-5-8(7)10-6-11/h2-5H,1H3
InChIKey:
ATFKBWNEVZUSKC-UHFFFAOYSA-N

Cite this record

CBID:150549 http://www.chembase.cn/molecule-150549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-isocyanatobenzoate
IUPAC Traditional name
methyl 2-isocyanatobenzoate
Synonyms
2-(Carbomethoxy)phenyl isocyanate
Methyl 2-isocyanatobenzoate
2-(Methoxycarbonyl)phenyl isocyanate
Methyl 2-isocyanatobenzoate
2-(甲氧基羰基)苯基异氰酸酯
CAS Number
1793-07-3
MDL Number
MFCD00013848
Beilstein Number
1241370
PubChem SID
162244710
24867555
PubChem CID
519494

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 519494 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8862784  LogD (pH = 7.4) 1.8862784 
Log P 1.8862784  Molar Refractivity 47.1553 cm3
Polarizability 17.104137 Å3 Polar Surface Area 55.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
45-49 °C(lit.) expand Show data source
45-49°C expand Show data source
Boiling Point
101 °C/2 mmHg(lit.) expand Show data source
145-146°C/16mm expand Show data source
Storage Warning
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
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
26-27-37/39 expand Show data source
TSCA Listed
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
OCNC6H4CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 439983 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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