3-Iodophenyl isothiocyanate

CAT: 0024-sc-231772Size: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-231772Size:5 g

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CAS Number

3125-73-3

Chemical Information

3-Iodophenylisothiocyanate

structure given in first source

CAS Number	3125-73-3
PubChem CID	151083
IUPAC Name	1-iodo-3-isothiocyanatobenzene
Molecular Formula	C7H4INS
Molecular Weight	261.08
XLogP	4.7
Topological Polar Surface Area	44.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	154

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

InChIKey

LKCSXVAACHUTGC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3125-73-3

CID: 151083

Formula: C7H4INS

MW: 261.08

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	261.08
XLogP3	4.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	260.91092
Monoisotopic Mass	260.91092
Topological Polar Surface Area	44.5 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	154
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-352234A	2-Iodophenyl isothiocyanate
sc-226702	4-Iodophenyl isothiocyanate
sc-352234	2-Iodophenyl isothiocyanate
sc-231771	3-Iodophenyl isocyanate
sc-261043	3-methoxypropyl isothiocyanate
sc-260852	3-Bromopropyl isothiocyanate
sc-281351	3-Chloropropyl isothiocyanate
sc-283808A	3-Methylbutyl isothiocyanate
sc-266537	3-Carboxyphenyl isothiocyanate
sc-204620A	3-Phenylpropyl isothiocyanate

Catalog	Name
I3280-01	3-Iodophenyl isothiocyanate
OR0553-01	4-Iodophenyl isothiocyanate
DAA52982-01	3-Nitrophenyl isothiocyanate
HY-115771	3-Phenylpropyl isothiocyanate
OR1021538	3-Morpholinopropyl isothiocyanate
OR1021494	3-Ethoxycarbonylphenyl isothiocyanate
PC3721M-01	3-Fluorobenzyl isothiocyanate
OR1021521	3-Methoxybenzyl isothiocyanate
OR1021480	3-Chloropropyl isothiocyanate
F1680-01	3-FLUOROPHENYL ISOTHIOCYANATE