4-Bromophenyl isothiocyanate - CAS 1985-12-2

Catalog:	BB015351
Product Name:	4-Bromophenyl isothiocyanate
CAS:	1985-12-2
Synonyms:	1-bromo-4-isothiocyanatobenzene

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	1-bromo-4-isothiocyanatobenzene
Description:	4-Bromophenyl isothiocyanate (CAS# 1985-12-2) is a useful reagent for organic synthesis. It is used in the preparation of non-natural glucosinolate and possible use in cancer prevention and treatment.
Molecular Weight:	214.08
Molecular Formula:	C7H4BrNS
Canonical SMILES:	C1=CC(=CC=C1N=C=S)Br
InChI:	InChI=1S/C7H4BrNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChI Key:	XQACWEBGSZBLRG-UHFFFAOYSA-N
Boiling Point:	144-145 °C (5 mmHg)
MDL:	MFCD00004808
LogP:	3.18340

Publication Number	Title	Priority Date
CN-111606865-A	Asymmetric substituted 1,3, 5-triazine compound and preparation method and application thereof	20200608
CN-113262218-A	Application of isothiocyanate compounds	20200214
CN-113181160-A	Application of isothiocyanate compounds	20200114
CN-111471171-A	Aryl sulfonic acid intermediate, preparation method thereof and application thereof in synthesizing low-temperature-sensitivity additive for concrete	20190124
KR-102121413-B1	Perovskite solar cell having improved photoelectric conversion efficiency due to introduction of an interface layer between a photoactive layer and a hole transport layer, and a method for manufacturing the same	20190116

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GHS Hazard Statement:	H302 (97.73%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P285, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P304+P341, P305+P351+P338, P310, P312, P321, P322, P330, P332+P313, P337+P313, P342+P311, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	146
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	212.92478
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	212.92478
Rotatable Bond Count:	1
Topological Polar Surface Area:	44.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4