4-n-Butylphenyl Isothiocyanate - CAS 23165-44-8

Catalog:	BB017964
Product Name:	4-n-Butylphenyl Isothiocyanate
CAS:	23165-44-8
Synonyms:	1-butyl-4-isothiocyanatobenzene; 1-butyl-4-isothiocyanatobenzene

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Computed Properties

IUPAC Name:	1-butyl-4-isothiocyanatobenzene
Description:	4-n-Butylphenyl Isothiocyanate (CAS# 23165-44-8) is a useful research chemical.
Molecular Weight:	191.29
Molecular Formula:	C11H13NS
Canonical SMILES:	CCCCC1=CC=C(C=C1)N=C=S
InChI:	InChI=1S/C11H13NS/c1-2-3-4-10-5-7-11(8-6-10)12-9-13/h5-8H,2-4H2,1H3
InChI Key:	PXVPXJHMTUKENZ-UHFFFAOYSA-N
Boiling Point:	150 °C
Density:	1.04 g/cm³
Appearance:	Pale yellow liquid
MDL:	MFCD00041102
LogP:	3.76350

Publication Number	Title	Priority Date
KR-101770310-B1	2-(phenylamino)benzo[d]oxazol-5-ol derivatives, preparation method thereof, and pharmaceutical composition for use in preventing or treating inflammatory diseases containing the same as an active ingredient	20150824
KR-20170024522-A	2-(phenylamino)benzo[d]oxazol-5-ol derivatives, preparation method thereof, and pharmaceutical composition for use in preventing or treating inflammatory diseases containing the same as an active ingredient	20150824
EP-3098226-A1	Borate-based base generator, and base-reactive composition comprising such base generator	20140124
EP-3098226-B1	Borate-based base generator, and base-reactive composition comprising such base generator	20140124
JP-6428646-B2	Borate base generator and base-reactive composition containing the base generator	20140124

PMID	Publication Date	Title	Journal
11728190	20011206	Novel tropane-based irreversible ligands for the dopamine transporter	Journal of medicinal chemistry

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GHS Hazard Statement:	H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (80%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H314 (80%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]; H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (20%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (80%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (40%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	177
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	191.07687059
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	191.07687059
Rotatable Bond Count:	4
Topological Polar Surface Area:	44.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.4