AG003JLS

3125-73-3 | 3-Iodophenyl isothiocyanate

AG003JLS

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CAS Number	3125-73-3
Catalog Number	AG003JLS(AGN-PC-0JPI7H)
Chemical Name	3-Iodophenyl isothiocyanate
IUPAC Name	1-iodo-3-isothiocyanatobenzene
InChI	InChI=1S/C7H4INS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChI Key	LKCSXVAACHUTGC-UHFFFAOYSA-N
MDL Number	MFCD00041074
Molecular Formula	C7H4INS
Molecular Weight	261.0828
SMILES	IC1=CC(N=C=S)=CC=C1
Synonyms	1-iodo-3-isothiocyanatobenzene, 3-iodophenylisothiocyanate, 3-IPI, isothiocyanic acid, m-iodophenyl ester, m-iodophenylisothiocyanate, 3-Iodophenyl isothiocyanate, 3125-73-3, 3-Iodophenylisothiocyanate, 1-Iodo-3-isothiocyanatobenzene, Benzene, 1-iodo-3-isothiocyanato-, MFCD00041074, m-Iodophenylisothiocyanate, 3-IPI, Isothiocyanic acid, m-iodophenyl ester, ACMC-1CMGE, AC1L45MU, SCHEMBL1804955, CTK4G6662, DTXSID30185177, Benzene,1-iodo-3-isothiocyanato-, LKCSXVAACHUTGC-UHFFFAOYSA-N, 3-Iodophenyl isothiocyanate, 97%, 1-iodanyl-3-isothiocyanato-benzene, ZINC4266824, AKOS009159010, Isothiocyanic Acid 3-Iodophenyl Ester, FS-5173, DB-048173, TC-169555, FT-0615908, FT-0634725, I0985, A820774, J-802115, I01-17245, 5-Norbornene-2-carboxylic acid, C7-H4-I-N-S, CID151083, 3-Iodophenyl isothiocyanate, 97% - 1G 1g,

Complexity	154
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	260.911g/mol
Formal Charge	0
Heavy Atom Count	10
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	261.08g/mol
Monoisotopic Mass	260.911g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	44.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301-H317-H319-H413
Packing Group	Ⅲ
Precautionary statements	P280-P301+P310-P305+P351+P338
UN Code	UN 2811

Certificate of Analysis

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