Ethyl 2-isocyanatobenzoate - CAS 76393-16-3

Catalog:	BB035565
Product Name:	Ethyl 2-isocyanatobenzoate
CAS:	76393-16-3
Synonyms:	ethyl 2-isocyanatobenzoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 2-isocyanatobenzoate
Description:	Ethyl 2-isocyanatobenzoate (CAS# 76393-16-3) is a useful research chemical.
Molecular Weight:	191.18
Molecular Formula:	C10H9NO3
Canonical SMILES:	CCOC(=O)C1=CC=CC=C1N=C=O
InChI:	InChI=1S/C10H9NO3/c1-2-14-10(13)8-5-3-4-6-9(8)11-7-12/h3-6H,2H2,1H3
InChI Key:	HXVGHXDQGUPUKY-UHFFFAOYSA-N
Boiling Point:	282.9 °C at 760 mmHg
Density:	1.12 g/cm³
Appearance:	Low mp solid
MDL:	MFCD00013849
LogP:	1.83060

Publication Number	Title	Priority Date
CN-113262218-A	Application of isothiocyanate compounds	20200214
CN-113181160-A	Application of isothiocyanate compounds	20200114
EP-3298194-A2	Methods for treating paperboards and paper media, and associated paperboards and paper media	20150518
JP-2018517073-A	Paperboard and paper media processing method and related processed paperboard and paper media	20150518
KR-20180008604-A	METHOD FOR PROCESSING PAPERBOARD AND PAPER MEDIA, AND METHOD FOR PROCESSING PAPERBOARD AND PAPER MEDIA	20150518

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	246
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	191.058243149
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	191.058243149
Rotatable Bond Count:	4
Topological Polar Surface Area:	55.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6