3,5-디메틸-4-요오도피라졸

3,5-Dimethyl-4-iodo-1H-pyrazole

HCID 97115CAS 2033-45-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1n[nH]c(C)c1I
InChIKey: MZZXIXHKDJNBJQ-UHFFFAOYSA-N
분자식: C5H7IN2
평균 분자량: 222.03 g/mol
단동위원소 질량: 221.9654

이름 및 식별자

우선 이름: 3,5-Dimethyl-4-iodo-1H-pyrazole
IUPAC: 4-iodo-3,5-dimethyl-1H-pyrazole
현지명: 3,5-디메틸-4-요오도피라졸
영어명: 3,5-Dimethyl-4-iodopyrazole
분자식: C5H7IN2
분자량: 222.03

이름 및 동의어

3,5-Dimethyl-4-iodo-1H-pyrazoleRefChem:486990622-388-63,5-Dimethyl-4-iodopyrazole2033-45-64-iodo-3,5-dimethyl-1H-pyrazole4-Iodo-3,5-dimethylpyrazole1H-Pyrazole, 4-iodo-3,5-dimethyl-Pyrazole, 3,5-dimethyl-4-iodo-MFCD00040247L2H8B6U6QJNSC-100887

이름 더 보기

3,5-디메틸-4-요오도피라졸SALOR-INT L119644-1EALABOTEST-BB LT011485013,5-dimethyl-4-iodo-pyrazol3.5-Dimethyl-4-lodo pyrazole4-Iodo-3,5-dimethylpyrazole>4-IODO-3,5-DIMETHYL-1H-PYRAZOLE

NSC100887UNII-L2H8B6U6QJNCIOpen2_0067734-iodo-3,5-dimethyl pyrazole4-Iodo-3,5-dimethyl-pyrazoleSCHEMBL1205854CHEMBL5192672SCHEMBL27862930

데이터베이스 식별자

CAS: 2033-45-6
PubChem CID: 97115
DTXSID: DTXSID30174228
ChEMBL: CHEMBL5192672
UNII: L2H8B6U6QJ
EC Number: 622-388-6
Nikkaji: J1.345.163J

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 28.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 8
형식 전하: 0
복잡도: 86

물리화학적 성질

녹는점: 136 · 136-140 °C
끓는 점: 297.3 · 297.3±35.0 °C(Predicted)
밀도: 1.92 · 1.920±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 14.11 · 14.11±0.50(Predicted)
색상: 흰색에서 거의 흰색
InChI: 1S/C5H7IN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)
InChIKey: MZZXIXHKDJNBJQ-UHFFFAOYSA-N
SMILES: Cc1n[nH]c(C)c1I

화학적 성질

white crystalline chunks

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.

Danger

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (95.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (95.1%): 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+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 41 reports by companies.；There are 3 notifications provided by 40 of 41 reports by companies with hazard statement code(s).；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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)；Eye Dam. 1 (95.1%)；STOT SE 3 (95.1%)

안전 데이터

wgk: 3
rtecs: UQ6517000
독성: mouse,LD50,intraperitoneal,550mg/kg (550mg/kg),Farmakologiya i Toksikologiya Vol. 25, Pg. 27, 1962.
HS 번호: 29331990
risk_code: 37/38-41
hazard_code: Xi
safety_code: 24/25-39-26
위험 등급: IRRITANT
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids