3-클로로-1H-인다졸

3-Chloro-1H-indazole

HCID 95894CAS 29110-74-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Clc1[nH]nc2ccccc12
InChIKey: QPHAGNNWDZSKJH-UHFFFAOYSA-N
분자식: C7H5ClN2
평균 분자량: 152.584 g/mol
단동위원소 질량: 152.01412584

이름 및 식별자

우선 이름: 3-Chloro-1H-indazole
IUPAC: 3-Chloro-2H-indazole
현지명: 3-클로로-1H-인다졸
영어명: 3-Chloro-1H-indazole
분자식: C7H5ClN2
분자량: 152.58

이름 및 동의어

3-클로로-1H-인다졸3-CHLOROINDAZOLETIMTEC-BB SBB0040513-Chloro-1H-indazole3-chloro-2H-indazole3-Chloroindazole 97%1H-Indazole, 3-chloro-3-Chloro-1H-indazole,99%3-CHLORO-1H-INDAZOLE 99%3-Chloro-1H-Indazole,>97%

데이터베이스 식별자

CAS: 29110-74-5
PubChem CID: 95894
DTXSID: DTXSID60183363
ChEMBL: CHEMBL596385
UNII: UYV55A79UH
EC Number: 249-444-9
Nikkaji: J1.724.124I、J250.768D

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 28.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 129

물리화학적 성질

녹는점: 149 °C · 149 °C (subl.)(lit.)
끓는 점: 250.67 °C · 250.67°C (rough estimate)
밀도: 1.2763 · 1.2763 (rough estimate)
굴절률: 1.55 · 1.5500 (estimate)
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 11.93 · 11.93±0.40(Predicted)
물리적 상태: 푹신한 가루
색상: 흰색에 가까운 밝은 베이지색
InChI: InChI=1S/C7H5ClN2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H,9,10)
InChIKey: QPHAGNNWDZSKJH-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C(Cl)=N1

화학적 성질

ALMOST WHITE TO LIGHT BEIGE FLUFFY POWDER

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.