3,4,5-Trichloropyridazine

HCID 70111CAS 14161-11-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Clc1cnnc(Cl)c1Cl
InChIKey: GBAOOJAWDCNOGO-UHFFFAOYSA-N
분자식: C4HCl3N2
평균 분자량: 183.42 g/mol
단동위원소 질량: 181.92053107

개요

RN not in Chemline 10/88; RN from Toxlit

이름 및 식별자

우선 이름: 3,4,5-Trichloropyridazine
IUPAC: 3,4,5-trichloropyridazine
영어명: 3,4,5-Trichloropyridazine
분자식: C4HCl3N2
분자량: 183.42

이름 및 동의어

3,4,5-Trichloropyridazine14161-11-6Pyridazine, 3,4,5-trichloro-5ESP23PLR6NSC-75074DTXSID80931141RefChem:90912DTXCID001359856238-006-2MFCD00006464EINECS 238-006-23,4,5-Trichloro-pyridazine

이름 더 보기

3,4,5-Trichloro-1,2-diazine3,4,5-TrichL3,4,5-Trichlorpyridazin3,4,5-TrichlorpyridazinePyridazine,3,4,5-trichloro-3,4,5-TRICHLOROPYRIDAZINE 98%3,4,5-TRICHLOROPYRIDAZINE ISO 9001：2015 REACH

trichloropyridazineNSC 75074UNII-5ESP23PLR6NCIOpen2_000813SCHEMBL384814SCHEMBL10706580SCHEMBL30124861GBAOOJAWDCNOGO-UHFFFAOYSA-

데이터베이스 식별자

CAS: 14161-11-6、873-40-5
PubChem CID: 70111
DTXSID: DTXSID80931141
UNII: 5ESP23PLR6
EC Number: 238-006-2
Nikkaji: J268B

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 25.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 99.8

실험 및 물리화학적 성질

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

물리화학적 성질

녹는점: 56 · 56-58 °C
끓는 점: 117 · 117-118 °C(Press: 14-15 Torr)
밀도: 1.641 · 1.641±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: Pale lemon chunks / flakes
산도 계수 (pKa): -2.14 · -2.14±0.10(Predicted)
InChI: InChI=1S/C4HCl3N2/c5-2-1-8-9-4(7)3(2)6/h1H
InChIKey: GBAOOJAWDCNOGO-UHFFFAOYSA-N
SMILES: C1(Cl)=NN=CC(Cl)=C1Cl

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (95.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (95.3%)

안전 데이터

ridadr: 1759
HS 번호: 2933998090
risk_code: 22-36/38-43
hazard_code: Xi,Xn
safety_code: 26
포장분류: III
위험 등급: 8

화학 및 산업

응용 분야 · 1건

용도3,4,5-Trichloropyridazine is an important nitrogen-containing heterocyclic compound, primarily used in the fine chemicals industry as a key intermediate in the synthesis of pharmaceuticals and agrochemicals. Due to the presence of multiple chlorine atoms in its molecular structure that readily undergo nucleophilic substitution reactions, it is widely used as a starting material for constructing complex pyridazine derivatives.