클로티아니딘

N-(2-chloro-5-thiazolylmethyl)-N'-methyl-N"-nitroguanidine

HCID 135779804

기본 정보

CAS: 210880-92-5
표준 SMILES: CNC(=N[N+](=O)[O-])NCc1cnc(Cl)s1
InChIKey: PGOOBECODWQEAB-UHFFFAOYSA-N
분자식: C6H8ClN5O2S
평균 분자량: 249.68 g/mol

개요

Clothianidin is an N-nitro compound consisting of 2-nitroguanidine having a (2-chloro-1,3-thiazol-5-yl)methyl group at position 1 and a methyl group at position 3. It has a role as a neonicotinoid insectide, a xenobiotic, a nicotinic acetylcholine receptor agonist and an environmental contaminant. It is an organochlorine compound, a member of 1,3-thiazoles and a 2-nitroguanidine derivative. It is functionally related to a 2-nitroguanidine and a 2-chlorothiazole.

이름 및 식별자

우선 이름: N-(2-chloro-5-thiazolylmethyl)-N'-methyl-N"-nitroguanidine
IUPAC: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine
현지명: 클로티아니딘
영어명: Clothianidin
분자식: C6H8ClN5O2S
분자량: 249.67

이름 및 동의어

N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-methyl-N''-nitroguanidineSCHEMBL2378241-(2-chlorothiazol-5-ylmethyl)-2-nitro-3-methyl-guanidineN-(2-chloro-5-thiazolylmethyl)-N'-methyl-N"-nitroguanidineN-(2-chloro-5-thiazolylmethyl)-N'-methyl-N''-nitroguanidineN-[(2-chloro-5-thiazolyl)methyl]-N'-methyl-N"-nitroguanidine1-(2-chloro-1,3-thiazol-5-ylmethyl)-3-methyl-2-nitroguanidine클로티아니딘ClothianidiclothianidineChlothianidinClothianidin TC

이름 더 보기

3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-1-nitro-guanidineApaczBelayCeleroPanchoClutch

데이터베이스 식별자

CAS: 210880-92-5
PubChem CID: 135779804
ChEBI: CHEBI:39178

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 123 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 15
형식 전하: 0
복잡도: 258

물리화학적 성질

녹는점: 178.8 °C · 178.8 °C
끓는 점: 412.5 · 412.5±55.0 °C(Predicted)
밀도: 1.61 · 1.61
증기압: 0 Pa · 0Pa at 25℃
저장 조건: 0 · 0-6°C
용해도: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; DMSO:PBS (pH 7.2) (1:1): 0.50 mg/ml
산도 계수 (pKa): 2.76 · 2.76±0.50(Predicted)
물리적 상태: Solid
색상: Off-white to light yellow
수용성: 20 °C에서 · 20°C에서 327mg/L
Henry's Law Constant: 3.4 · 3.4×1010 mol/(m3Pa) at 25℃, MacBean (2012)
주요 응용: 농업환경
InChI: 1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
InChIKey: PGOOBECODWQEAB-UHFFFAOYSA-N
SMILES: CN\C(NCc1cnc(Cl)s1)=N/[N+]([O-])=O
LogP: 0.7 at · 0.7 at 25℃
EPA: Clothianidin (210880-92-5)

안전 및 규제

안전 데이터

wgk: 1
rtecs: ME9565000
ridadr: UN 3077 9 / PGIII
독성: LD50 in rats (mg/kg): >5000 orally; >2000 dermally; LC50 in rats (mg/l): >6.1 inhalation; LC50 in bobwhite quail, mallard duck (ppm): >5200, >5200 (dietary); LC50 (96 hr) in rainbow trout, bluegill (mg/l): >100, >120 (Ohkawara)
HS 번호: 29341000
risk_code: 22-50/53
hazard_code: Xn,N
safety_code: 46-60-61
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
스토리지 클래스: 11 - Combustible Solids
유해 물질 데이터: 210880-92-5(Hazardous Substances Data)