CAS 1122-10-7 Dibromomaleimide (HCID 14279)

기본 정보

CAS: 1122-10-7
표준 SMILES: O=C1NC(=O)C(Br)=C1Br
InChIKey: BIKSKRPHKQWJCW-UHFFFAOYSA-N
분자식: C4HBr2NO2
평균 분자량: 254.86 g/mol
단동위원소 질량: 252.8374

이름 및 식별자

우선 이름: Dibromomaleimide
IUPAC: 3,4-dibromopyrrole-2,5-dione
현지명: 2,3-디브로모말레인이미드
영어명: 2,3-Dibromomaleinimide
분자식: C4HBr2NO2
분자량: 254.86

이름 및 동의어

3,4-dibromo-1h-pyrrole-2,5-dione1122-10-72,3-DibromomaleimidedibromomaleimideDibromomaleinimideMALEIMIDE, DIBROMO-1H-Pyrrole-2,5-dione, 3,4-dibromo-8CQ5P92W3EBRN 0121508Maleimide, 2,3-dibromo-3,4-dibromo-2,5-dihydro-1H-pyrrole-2,5-dioneDTXSID40149942

이름 더 보기

2,3-디브로모말레인이미드PD-2Brdibromo-maleimid3,4-Dibromomallimide3,4-Dibromomaleimide>2 3-DIBROMOMALEIMIDE 972,3-Dibromomaleimide 97%

RefChem:586492DTXCID0072433628-162-33,4-Dibromopyrrole-2,5-dione2,3-Dibromomaleinimide3,4-dibromomaleimideC4HBr2NO2MFCD00185696

데이터베이스 식별자

CAS: 1122-10-7
PubChem CID: 14279
DTXSID: DTXSID40149942
ChEMBL: CHEMBL447173
ChEBI: CHEBI:210335
UNII: 8CQ5P92W3E
EC Number: 628-162-3
Nikkaji: J171.279I

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 46.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 199

물리화학적 성질

녹는점: 228 · 228-231 °C(lit.)
끓는 점: 275.3 · 275.3±40.0 °C(Predicted)
밀도: 2.4707 · 2.4707 (rough estimate)
굴절률: 1.64 · 1.6400 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 4.69 · 4.69±0.60(Predicted)
색상: 밝은 노란색에서 갈색까지
InChI: InChI=1S/C4HBr2NO2/c5-1-2(6)4(9)7-3(1)8/h(H,7,8,9)
InChIKey: BIKSKRPHKQWJCW-UHFFFAOYSA-N
SMILES: N1C(=O)C(Br)=C(Br)C1=O

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H317 (97.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 2 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.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (100%)；Skin Sens. 1 (97.6%)

안전 데이터

wgk: 3
rtecs: ON5100000
ridadr: UN 1759 8/PG 2
HS 번호: 2933998090
risk_code: 34-43
hazard_code: C
safety_code: 26-36/37/39-45
포장분류: Ⅱ
위험 등급: 8
Hazard Classifications: Skin Corr. 1BSkin Sens. 1
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 2건

용도2,3-Dibromomaleimide may be used in the synthesis of the following:2-bromo-3-(1H-indol-3-yl)maleimide via reaction with indolyl magnesium bromide in tetrahydrofuran2-dibromo-3-propylsulfanyl-maleimide via reaction with propanethiol and sodium acetate in methanol

일반 설명2,3-Dibromomaleimide a cyclic imide, has a dipole moment of 0.30 debye based on ab initio and density functional theory (DFT) calculations.