Pyrimidifen

SU-9118 · -4-amine · MITECLEAN · Pyrimedifen · Pyrimidifen · Pyrimidifen solution · PYRIMIDIFEN STANDARD · pyrimidifen (bsi,iso)

Identifiers & Physical Properties

CAS No.	105779-78-0
Molecular formula	C20H28ClN3O2
Average molar mass	377.9 g/mol
Monoisotopic mass	377.18700482 g/mol
SMILES	CCOCCc1ccc(OCCNc2ncnc(CC)c2Cl)c(C)c1C
InChIKey	ITKAIUGKVKDENI-UHFFFAOYSA-N
PubChem CID	6451139
ChEBI	CHEBI:38604
EC No.	600-677-8
DTXSID	DTXSID9057925

XLogP	4.9
Topological polar surface area	56.3
Hydrogen bond donors	1
Hydrogen bond acceptors	5
Rotatable bonds	10
Heavy atoms	26
Formal charge	0
Complexity	388
Pesticides	Agrochemicals -> Pesticide active substancesActive substance -> EU Pesticides database: Not approved
Melting point	157-161℃
Boiling point	535.6±50.0 °C(Predicted)
Density	1.45
Storage conditions	0-6°C
pKa (acidity coefficient)	4.09±0.10(Predicted)
BRN	11644658
Henry's law constant	3.6×104 mol/(m3Pa) at 25℃, Ebert et al. (2023)
Major applications	agricultureenvironmental
InChI	1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)
InChIKey	ITKAIUGKVKDENI-UHFFFAOYSA-N
SMILES	CCOCCc1ccc(OCCNc2ncnc(CC)c2Cl)c(C)c1C
FDA UNII	I21MX86B4X
UNSPSC Code	41116107
NACRES	NA.24
GHS pictogram	GHS06,GHS09
Signal word	Danger
GHS hazard statements	H301-H410
GHS precautionary statements	P273-P301+P310+P330
Hazard symbols	Xn,N
Risk statements (R)	22-50/53
Safety statements (S)	60-61
UN transport number	UN2811 - class 6.1 - PG 3 - EHS - Toxic solids, organic, n.o.s., HI: all
Water hazard class (WGK)	3
Storage class	6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard class	Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1

GHS classification	DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 68 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H301: Toxic if swallowed [Danger Acute toxicity, oral]
Hazard Classes and Categories	Acute Tox. 3 (100%)Acute toxicity (Oral) - Category 3
Water hazard class (WGK)	3
UN transport number	UN2811 - class 6.1 - PG 3 - EHS - Toxic solids, organic, n.o.s., HI: all
Risk statements (R)	22-50/53
Signal word	Danger
GHS pictogram	GHS06,GHS09
Hazard symbols	Xn,N
Safety statements (S)	60-61
Storage class	6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
GHS hazard statements	H301-H410
Hazard class	Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1
GHS precautionary statements	P273-P301+P310+P330