AG003QV6

4426-83-9 | Heptyl isothiocyanate

AG003QV6

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CAS Number	4426-83-9
Catalog Number	AG003QV6(AGN-PC-0JLR68)
Chemical Name	Heptyl isothiocyanate
EC Number	224-610-3
IUPAC Name	1-isothiocyanatoheptane
InChI	InChI=1S/C8H15NS/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3
InChI Key	LIPUQNPCPLDDBO-UHFFFAOYSA-N
MDL Number	MFCD00041138
Molecular Formula	C8H15NS
Molecular Weight	157.2764
SMILES	CCCCCCCN=C=S
Synonyms	Heptyl isothiocyanate, 4426-83-9, 1-Isothiocyanatoheptane, Heptane, 1-isothiocyanato-, Heptylisothiocyanate, n-Heptyl isothiocyanate, 1-heptyl isothiocyanate, n-heptylisothiocyanate, Heptane,1-isothiocyanato-, LIPUQNPCPLDDBO-UHFFFAOYSA-N, MFCD00041138, EINECS 224-610-3, ACMC-20aks1, AI3-28262, AC1L2ULM, 1-(Dihydroxyboryl)butane, 1-Isothiocyanatoheptane #, SCHEMBL330703, CHEMBL2285739, DTXSID5063449, CTK4I8066, ZINC2390123, AKOS003352784, VZ32342, AN-20316, DB-051202, TC-166600, FT-0607992, A826524, I09-3987, J-640343, J-800346, l-beta-homoleucine, n-Butylboronic acid, C8H15NS, C8-H15-N-S, CID78152, Isonicotinic acid, cyclopentylidenehydrazide,

Complexity	106
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	157.093g/mol
Formal Charge	0
Heavy Atom Count	10
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	157.275g/mol
Monoisotopic Mass	157.093g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	44.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	8(6.1)
Hazard statements	H302-H312-H331-H314-H318
Packing Group	Ⅲ
Precautionary statements	P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501
UN Code	UN 2922

Certificate of Analysis

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