AG003IGE

6590-94-9 | 3,4-Dichlorophenyl isothiocyanate

AG003IGE

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CAS Number	6590-94-9
Catalog Number	AG003IGE(AGN-PC-0JKGU2)
Chemical Name	3,4-Dichlorophenyl isothiocyanate
EC Number	229-526-0
IUPAC Name	1,2-dichloro-4-isothiocyanatobenzene
InChI	InChI=1S/C7H3Cl2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
InChI Key	OSBIEFWIIINTNJ-UHFFFAOYSA-N
MDL Number	MFCD00037828
Molecular Formula	C7H3Cl2NS
Molecular Weight	204.0764
NSC Number	220236
SMILES	N(=C=S)c1cc(Cl)c(cc1)Cl
Synonyms	3,4-Dichlorophenyl isothiocyanate, 6590-94-9, 1,2-Dichloro-4-isothiocyanatobenzene, Benzene, 1,2-dichloro-4-isothiocyanato-, 3,4-Dichlorophenylisothiocyanate, EINECS 229-526-0, NSC 220236, BRN 0511101, OSBIEFWIIINTNJ-UHFFFAOYSA-N, Benzene, 1,2-dichloro-4-isothiocyanato- (9CI), ISOTHIOCYANIC ACID, 3,4-DICHLOROPHENYL ESTER, MFCD00037828, 1,2-dichloro-4-isothiocyanato-benzene, Benzene,1,2-dichloro-4-isothiocyanato-, ACMC-20anfc, AC1L2LLC, AC1Q3HMJ, 4-12-00-01271 (Beilstein Handbook Reference), SCHEMBL1052023, CTK5C3252, DTXSID10216115, ZINC164744, NSC220236, SBB093229, AKOS000279631, 3,4-Dichloro-1-isothiocyanato-benzene, GS-5479, MCULE-1601079086, NE18804, NSC-220236, 1,2-Dichloro-4-isothiocyanatobenzene #, 3,4-Dichlorophenyl isothiocyanate, 97%, LS-86413, DB-021869, TC-170031, 1,2-bis(chloranyl)-4-isothiocyanato-benzene, D4926, FT-0728406, Isothiocyanic Acid 3,4-Dichlorophenyl Ester, ST50825523, TL80073710, A835274, I01-8754, J-802102, F0001-1759, 4-methoxyphenyl cyanate, C7-H3-Cl2-N-S, 3,4-dichlorobenzenisothiocyanate, CID23065, 3,4-Dichlorophenyl isothiocyanate, 97% - 25G 25g,

Complexity	179
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	202.936g/mol
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	204.068g/mol
Monoisotopic Mass	202.936g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	44.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	8
Hazard statements	H302+H332-H314-H335
Packing Group	Ⅲ
Precautionary statements	P260-P264-P270-P271-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P403+P233-P405-P501
UN Code	UN 3265

Certificate of Analysis

Lot Number