3-Nitrophenyl isocyanate - CAS 3320-87-4

Catalog:	BB021599
Product Name:	3-Nitrophenyl isocyanate
CAS:	3320-87-4
Synonyms:	1-isocyanato-3-nitrobenzene

Technical Data

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Computed Properties

IUPAC Name:	1-isocyanato-3-nitrobenzene
Description:	3-Nitrophenyl isocyanate (CAS# 3320-87-4) is a useful research chemical compound.
Molecular Weight:	164.12
Molecular Formula:	C7H4N2O3
Canonical SMILES:	C1=CC(=CC(=C1)[N+](=O)[O-])N=C=O
InChI:	InChI=1S/C7H4N2O3/c10-5-8-6-2-1-3-7(4-6)9(11)12/h1-4H
InChI Key:	GFFGYTMCNVMFAJ-UHFFFAOYSA-N
Boiling Point:	261.1 ℃ at 760 mmHg
Density:	1.32 g/cm³
MDL:	MFCD00007220
LogP:	2.08530

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Related Functional Groups

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P285, P301+P312, P302+P352, P304+P340, P304+P341, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P342+P311, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	217
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	164.02219199
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	164.02219199
Rotatable Bond Count:	1
Topological Polar Surface Area:	75.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6