3,5-Dichlorophenyl Isothiocyanate - CAS 6590-93-8

Catalog:	BB032857
Product Name:	3,5-Dichlorophenyl Isothiocyanate
CAS:	6590-93-8
Synonyms:	1,3-dichloro-5-isothiocyanatobenzene; 1,3-dichloro-5-isothiocyanatobenzene

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Computed Properties

IUPAC Name:	1,3-dichloro-5-isothiocyanatobenzene
Description:	3,5-Dichlorophenyl Isothiocyanate (CAS# 6590-93-8) is a useful research chemical.
Molecular Weight:	204.08
Molecular Formula:	C7H3Cl2NS
Canonical SMILES:	C1=C(C=C(C=C1Cl)Cl)N=C=S
InChI:	InChI=1S/C7H3Cl2NS/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H
InChI Key:	JLEMKZDHFGCHLO-UHFFFAOYSA-N
Boiling Point:	274 °C (lit.)
Density:	1.37 g/cm³
MDL:	MFCD00041072
LogP:	3.72770

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PMID	Publication Date	Title	Journal
16037926	20050701	The factors that influence the elution order for the resolution of amino acids on vancomycin phase using the polar-organic mobile phases after their pre-column derivatization with electrophilic reagents	Biomedical chromatography : BMC

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Related Functional Groups

Sulfur Compounds

[2006276-82-8]
[3-(N,N-Dimethylsulfamoyl)phenyl]methanesulfonyl Chloride
[85-47-2]
1-Naphthalenesulfonic acid
[72799-34-9]
3-(2-Ethoxyphenyl)-2-Thioxoimidazolidin-4-One
[42729-26-0]
3-(Trifluoromethylthio)phenyl isothiocyanate
[1778-09-2]
4'-(Methylthio)acetophenone
[874-87-3]
4-(Methylthio)benzyl chloride

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]; H318 (88.37%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement:	P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	169
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	202.9363257
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	202.9363257
Rotatable Bond Count:	1
Topological Polar Surface Area:	44.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.6