2,5-디메틸-1-페닐피롤-3-카르복스알데히드

2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde

HCID 66515CAS 83-18-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cc(C=O)c(C)n1-c1ccccc1
InChIKey: LNROIXNEIZSESG-UHFFFAOYSA-N
분자식: C13H13NO
평균 분자량: 199.25 g/mol
단동위원소 질량: 199.09971404

이름 및 식별자

우선 이름: 2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
IUPAC: 2,5-dimethyl-1-phenylpyrrole-3-carbaldehyde
현지명: 2,5-디메틸-1-페닐피롤-3-카르복스알데히드
영어명: 2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
분자식: C13H13NO
분자량: 199.25

이름 및 동의어

83-18-12,5-Dimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde2,5-Dimethyl-1-Phenylpyrrole-3-Carboxaldehyde1H-Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl-PW8ELR8SUDEINECS 201-458-6NSC 68230NSC-682302,5-dimethyl-1-phenyl-1H-Pyrrole-3-carboxaldehydeDTXSID2058887Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl-3-FORMYL-2,5-DIMETHYL-1-PHENYLPYRROLE

이름 더 보기

2,5-디메틸-1-페닐피롤-3-카르복스알데히드AKOS BB-3479AURORA KA-4262ASISCHEM N47716AKOS BBS-000007722,5-dimethyl-1-phenylpyrrole-3-carboxaldehid2,5-dimethyl-1-phenyl-pyrrole-3-carbaldehyde2,5-dimethyl-1-phenyl-3-pyrrolecarboxaldehyde

RefChem:444506DTXCID7048326Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl-(8CI)2,5-dimethyl-1-phenylpyrrole-3-carbaldehydeMFCD000514942,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde; 3-Formyl-2,5- dimethyl-1-phenylpyrrole; NSC 68230NSC68230UNII-PW8ELR8SUD

데이터베이스 식별자

CAS: 83-18-1
PubChem CID: 66515
DTXSID: DTXSID2058887
ChEMBL: CHEMBL2113933
UNII: PW8ELR8SUD
EC Number: 201-458-6
Nikkaji: J192.606C

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 22 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 223

물리화학적 성질

녹는점: 89 · 89-90°C
끓는 점: 190 °C · 190 °C(Press: 12 Torr)
밀도: 1.04 · 1.04
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): -5.56 · -5.56±0.70(Predicted)
BRN: 144790 · 144790
EPA: 1 H-Pyrrole-3-carboxaldehyde, · 1H-Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl- (83-18-1)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 13-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21585

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

tsca: TSCA listed
risk_code: 36
hazard_code: Xi
safety_code: 22-24/25

화학 및 산업

용도 및 제조

General Manufacturing Information1H-Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl-: INACTIVE

응용 분야

용도2,5-Dimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde is a reagent that is used in the discovery of pyrrolone antimalarials.

상·하류 제품 정보

상류 원료

공급사50 곳

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]

上海腾准生物科技有限公司19821570922 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

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