CAS 120068-79-3 5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-1H-pyrazole-3-carbonitrile (HCID 3303913)

기본 정보

CAS: 120068-79-3
표준 SMILES: N#Cc1cc(N)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIKey: QPZYPAMYHBOUTC-UHFFFAOYSA-N
분자식: C11H5Cl2F3N4
평균 분자량: 321.08 g/mol
단동위원소 질량: 319.9843361

이름 및 식별자

우선 이름: 5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-1H-pyrazole-3-carbonitrile
IUPAC: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
영어명: 5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole
분자식: C11H5Cl2F3N4
분자량: 321.09

이름 및 동의어

120068-79-35-Amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-1H-pyrazole-3-carbonitrile5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonitrileEC 421-240-6DTXSID20391260RefChem:101893DTXCID70342121421-240-65-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrileMFCD002275375-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cycano pyrazole

이름 더 보기

5-Amino-3-cyano-(2,6-dichloro-4-trifluoromethyl-phenyl)pyrazolePyrazole ringPyrazole coreArylpyrazolenitrile5-Amino-3-cyano-1-(2FIPRONIL INTERMEDIATEtrifluoromethyl)phenyl]-1H-pyrazole6-dichloro-4-trifluoromethylphenyl)pyrazole

Fipronil Detrifluoromethylsulfinyl5-Amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazoleC11H5Cl2F3N41H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-Amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol5-Amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazoleSCHEMBL239495SCHEMBL2421794

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 67.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 1
무거운 원자 수: 20
형식 전하: 0
복잡도: 398

물리화학적 성질

녹는점: 132 · 132-141 °C
끓는 점: 433 · 433.0±45.0 °C(Predicted)
밀도: 1.65 · 1.65±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): -1.27 · -1.27±0.14(Predicted)
색상: 밝은 노란색에서 밝은 갈색까지
InChI: InChI=1S/C11H5Cl2F3N4/c12-7-1-5(11(14,15)16)2-8(13)10(7)20-9(18)3-6(4-17)19-20/h1-3H,18H2
InChIKey: QPZYPAMYHBOUTC-UHFFFAOYSA-N
SMILES: N1(C2=C(Cl)C=C(C(F)(F)F)C=C2Cl)C(N)=CC(C#N)=N1

안전 및 규제

GHS 분류

GHS Classification · 6건

H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

유해성 정보

Regulatory InformationStatus: Active Update: 30-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19660；Status: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/8495

Hazard Classes and Categories · 3건

Acute Tox. 4 (33.3%)；Acute Tox. 4 (33.3%)；Skin Irrit. 2 (33.3%)；Eye Irrit. 2 (33.3%)；Acute Tox. 4 (33.3%)；Aquatic Chronic 2 (100%)

Hazardous to the aquatic environment (chronic) - category 2

Aquatic Chronic 2

규제 정보

안전 데이터

HS 번호: 2933.19.4300

화학 및 산업

응용 분야

용도Fipronil Detrifluoromethylsulfinyl is an intermediate in the synthesis of Fipronil (F342200), which is a GABA receptor antagonists and insecticides.