2-브로모-1-메틸-1H-이미다졸

2-Bromo-1-methyl-1H-imidazole

HCID 2773262CAS 16681-59-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cn1ccnc1Br
InChIKey: BANOTGHIHYMTDL-UHFFFAOYSA-N
분자식: C4H5BrN2
평균 분자량: 161 g/mol
단동위원소 질량: 159.96361026

이름 및 식별자

우선 이름: 2-Bromo-1-methyl-1H-imidazole
IUPAC: 2-bromo-1-methylimidazole
현지명: 2-브로모-1-메틸-1H-이미다졸
영어명: 2-Bromo-1-methyl-1H-imidazole
분자식: C4H5BrN2
분자량: 161

이름 및 동의어

2-Bromo-1-methyl-1H-imidazole16681-59-7DTXSID00378317RefChem:85628DTXCID00329344627-485-72-bromo-1-methylimidazoleMFCD021795251-METHYL-2-BROMOIMIDAZOLE1H-Imidazole, 2-bromo-1-methyl-N-methyl-2-bromoimidazoleSCHEMBL213630

이름 더 보기

2-브로모-1-메틸-1H-이미다졸3-METHYL-3-PHENYLBUTANOIC ACID1-Methyl-2-bromo-1H-imidazole1H-Imidazole,2-bromo-1-methyl-2-Bromo-1-methyl-1H-imidazole 97%

CHEMBL3055382-BROMO-N-METHYLIMIDAZOLE2-bromanyl-1-methyl-imidazoleimidazole, 2-bromo-1-methyl-SCHEMBL1560688SCHEMBL2047545SBB054456AKOS005258957

데이터베이스 식별자

CAS: 16681-59-7
PubChem CID: 2773262
DTXSID: DTXSID00378317
ChEMBL: CHEMBL305538
EC Number: 627-485-7
Nikkaji: J420.207D

물성

구조 계산 물성

XLogP: 0.2
극성 표면적: 17.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 7
형식 전하: 0
복잡도: 66.7

물리화학적 성질

끓는 점: 172 °C · 172 °C (lit.)
밀도: 1.649 g/mL · 1.649 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.5440(lit.)
인화점: 230 °F · >230 °F
저장 조건: -20 °C · Inert atmosphere,Store in freezer, under -20°C
물리적 상태: 액체
산도 계수 (pKa): 3.83 · 3.83±0.25(Predicted)
색상: 투명한 무색~담황색~분홍색
InChI: InChI=1S/C4H5BrN2/c1-7-3-2-6-4(7)5/h2-3H,1H3
InChIKey: BANOTGHIHYMTDL-UHFFFAOYSA-N
SMILES: C1(Br)N(C)C=CN=1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

안전 데이터

wgk: 3
HS 번호: 29332990
risk_code: 22-38-41
hazard_code: Xn,Xi
safety_code: 26
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도2-Bromo-1-methyl-1H-imidazole can be used in the synthesis of the following:N-(4-methoxyphenyl)-1-methyl-1H-imidazol-2-amine via C-N coupling with p-anisidine1,2-bis[2-methyl-5-(1-methyl-1H-imidazol-2-yl)-3-thienyl]-cyclopentene, a ligand which can form bimetallic platinum(II) complex with potent cytotoxic activity