4-아이오도-2-(트리클로로아세틸)피롤

2,2,2-trichloro-1-(4-iodo-1H-pyrrol-2-yl)ethan-1-one

HCID 11681602

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 72652-33-6
표준 SMILES: O=C(c1cc(I)c[nH]1)C(Cl)(Cl)Cl
InChIKey: PAVKKFAIAQPCRG-UHFFFAOYSA-N
분자식: C6H3Cl3INO
평균 분자량: 338.4 g/mol
단동위원소 질량: 336.83249

이름 및 식별자

우선 이름: 2,2,2-trichloro-1-(4-iodo-1H-pyrrol-2-yl)ethan-1-one
IUPAC: 2,2,2-trichloro-1-(4-iodo-1H-pyrrol-2-yl)ethanone
현지명: 4-아이오도-2-(트리클로로아세틸)피롤
영어명: 4-IODO-2-(TRICHLOROACETYL)PYRROLE
분자식: C6H3Cl3INO
분자량: 338.36

이름 및 동의어

72652-33-62,2,2-Trichloro-1-(4-iodo-1H-pyrrol-2-yl)ethan-1-oneDTXSID80470560RefChem:242394DTXCID60421378855-846-02,2,2-trichloro-1-(4-iodo-1H-pyrrol-2-yl)ethanone2,2,2-trichloro-1-(4-iodo-1H-pyrrol-2-yl)-1-ethanoneMFCD082772572,2,2-Trichloro-1-(4-iodo-2-pyrrolyl)ethanone4-IODO-2-(TRICHLOROACETYL)PYRROLEC6H3Cl3INO

이름 더 보기

4-아이오도-2-(트리클로로아세틸)피롤Ethanone, 2,2,2-trichloro-1-(4-iodo-1H-pyrrol-2-yl)-

4-iodo-2-trichloroacetylpyrroleSCHEMBL25138554-iodo-2(trichloroacetyl)pyrrolePAVKKFAIAQPCRG-UHFFFAOYSA-NXCA65233AKOS005071913BC-0815SB62468

데이터베이스 식별자

CAS: 72652-33-6
PubChem CID: 11681602
DTXSID: DTXSID80470560
EC Number: 855-846-0
Nikkaji: J1.191.701A

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 32.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 194

물리화학적 성질

녹는점: 143 · 143-144°
끓는 점: 377.6 · 377.6±42.0 °C(Predicted)
밀도: 2.175 · 2.175±0.06 g/cm3(Predicted)
산도 계수 (pKa): 12.69 · 12.69±0.50(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

안전 데이터

위험 등급: IRRITANT

화학 및 산업

응용 분야

용도2,2,2-Trichloro-1-(4-iodo-1H-pyrrol-2-yl)ethanone, is an intermediate for the synthesis of series of pyrrolo[1,2-a]pyrazinones, as novel and selective inhibitors of PIM kinases.