3-Iodophenyl isothiocyanate - CAS 3125-73-3

Catalog:	BB020847
Product Name:	3-Iodophenyl isothiocyanate
CAS:	3125-73-3
Synonyms:	1-iodo-3-isothiocyanatobenzene

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	1-iodo-3-isothiocyanatobenzene
Description:	3-Iodophenyl isothiocyanate (CAS# 3125-73-3) is a useful research chemical.
Molecular Weight:	261.08
Molecular Formula:	C7H4INS
Canonical SMILES:	C1=CC(=CC(=C1)I)N=C=S
InChI:	InChI=1S/C7H4INS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChI Key:	LKCSXVAACHUTGC-UHFFFAOYSA-N
Boiling Point:	318.1 °C at 760 mmHg
Melting Point:	45-48 °C
Purity:	95 %
Density:	1.76 g/cm³
MDL:	MFCD00041074
LogP:	3.02550

Publication Number	Title	Priority Date
WO-2021130638-A1	Diacylglycerol kinase modulating compounds	20191224
US-2012100592-A1	Pipemidic acid derivative autotaxin inhibitors	20091026
US-8497371-B2	Pipemidic acid derivative autotaxin inhibitors	20091026
WO-2011053597-A1	Pipemidic acid derivative autotaxin inhibitors	20091026
CA-2730083-A1	Stimulus-responsive apta-chelamers	20080711

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Related Functional Groups

Sulfur Compounds

[2006276-82-8]
[3-(N,N-Dimethylsulfamoyl)phenyl]methanesulfonyl Chloride
[1005626-64-1]
3-(1,3-Dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
[42729-26-0]
3-(Trifluoromethylthio)phenyl isothiocyanate
[832739-83-0]
3-[(4-Chlorophenyl)sulfonyl]-5-methoxyaniline
[862649-86-3]
3-[(4-Chlorophenyl)sulfonyl]-5-nitrophenol
[52147-97-4]
trans-β-Styrenesulfonyl chloride

GHS Hazard Statement:	H301 (88.89%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P272, P273, P280, P301+P310, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P333+P313, P337+P313, P363, P405, and P501
Signal Word:	Danger

Complexity:	154
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	260.91092
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	260.91092
Rotatable Bond Count:	1
Topological Polar Surface Area:	44.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.7