4,5-Dicyanoimidazole

HCID 70729CAS 1122-28-7

기본 정보

표준 SMILES: N#Cc1nc[nH]c1C#N
InChIKey: XGDRLCRGKUCBQL-UHFFFAOYSA-N
분자식: C5H2N4
평균 분자량: 118.1 g/mol
단동위원소 질량: 118.02794606

이름 및 식별자

우선 이름: 4,5-Dicyanoimidazole
IUPAC: 1H-imidazole-4,5-dicarbonitrile
영어명: 4,5-Dicyanoimidazole
분자식: C5H2N4
분자량: 118.1

이름 및 동의어

4,5-Dicyanoimidazole1122-28-71H-Imidazole-4,5-dicarbonitrileAZ5X73C3CCNSC-113954DTXSID00149943RefChem:79791DTXCID5072434214-344-6Imidazole-4,5-dicarbonitrileMFCD000051944,5-Imidazoledicarbonitrile

이름 더 보기

DCI4,5-Dicyano-1H-imidazoleDicyanoimidazoleACTIVATORAURORA 15196DCI)4,5-DicyanoiM4,5-two -iMidazole4,5-DICYANOIMIDAZOL

C5H2N41H-Imidazole-4,5-dicarbonitrile; Imidazole-4,5-dicarbonitrile; 2H-Imidazole-4,5-dicarbonitrile; MOA 7; NSC 113954EINECS 214-344-6NSC113954Moa 7imidazole-4,5-dinitrileUNII-AZ5X73C3CCSCHEMBL20204

데이터베이스 식별자

CAS: 1122-28-7
PubChem CID: 70729
DTXSID: DTXSID00149943
UNII: AZ5X73C3CC
EC Number: 214-344-6
Nikkaji: J203.354B

물성

구조 계산 물성

XLogP: 0.2
극성 표면적: 76.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 191

물리화학적 성질

녹는점: 168 · 168-175 °C(lit.)
끓는 점: 569.3 · 569.3±35.0 °C(Predicted)
밀도: 0.791 g/mL · 0.791 g/mL at 25 °C
인화점: 50 °F · 50 °F
저장 조건: Inert atmosphere,Room Temperature
용해도: 1.8 g/10ml, · 아세토니트릴에 용해됨: 1.8g/10ml, DMSO, 메탄올.
산도 계수 (pKa): 5.01 · 5.01±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 단색 흰색
BRN: 118208 · 118208
InChI: InChI=1S/C5H2N4/c6-1-4-5(2-7)9-3-8-4/h3H,(H,8,9)
InChIKey: XGDRLCRGKUCBQL-UHFFFAOYSA-N
SMILES: C1NC(C#N)=C(C#N)N=1

화학적 성질

white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (24.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 57 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (24.6%)

안전 데이터

wgk: 3
ridadr: UN 1648 3/PG 2
HS 번호: 29332900
risk_code: 37/38-41-36/37/38-20/22-36-20/21/22-11
hazard_code: Xi,Xn,F
safety_code: 26-39-36/37/39-36/37-16
포장분류: III
위험 등급: 6.1
위험 참고 사항: Irritant
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도4,5-Dicyanoimidazole is used in activation of nucleoside phosphoramidites during solid-phase oligonucleotide synthesis, and synthesis of nucleoside phosphoramidites, synthesis of novel nucleosides. It is often used as an alternative to tetrazole.

일반 설명4,5-Dicyanoimidazole (DCI) participates as an activator in the synthesis of oligonucleotides.