1,4-Butane diisothiocyanate - CAS 4430-51-7

Catalog:	BB025561
Product Name:	1,4-Butane diisothiocyanate
CAS:	4430-51-7
Synonyms:	1,4-diisothiocyanatobutane

Technical Data

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Computed Properties

IUPAC Name:	1,4-diisothiocyanatobutane
Description:	1,4-Butane diisothiocyanate (CAS# 4430-51-7) is a useful research chemical.
Molecular Weight:	172.27
Molecular Formula:	C6H8N2S2
Canonical SMILES:	C(CCN=C=S)CN=C=S
InChI:	InChI=1S/C6H8N2S2/c9-5-7-3-1-2-4-8-6-10/h1-4H2
InChI Key:	RRSISCMPUAGVJN-UHFFFAOYSA-N
Boiling Point:	170 °C / 11 mmHg
Density:	1.1 g/cm³
MDL:	MFCD00041136
LogP:	1.97220

Publication Number	Title	Priority Date
US-2021202260-A1	Etching method, substrate processing apparatus, and substrate processing system	20191226
WO-2021110273-A1	Encapsulated odorants based on natural amino acids	20191205
WO-2020204176-A1	Photochromic optical article and method for manufacturing same	20190403
WO-2020164705-A1	Method for producing microcapsules	20190213
WO-2020017610-A1	Photochromic compound and curable composition containing said photochromic compound	20180720

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Related Functional Groups

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[5310-68-9]
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[52147-97-4]
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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P405, and P501
Signal Word:	Danger

Complexity:	147
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.01289061
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	172.01289061
Rotatable Bond Count:	5
Topological Polar Surface Area:	88.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.7