5-Bromopyrimidine-2-carbonitrile (HCID 686546)

이름 및 식별자

우선 이름: 5-Bromopyrimidine-2-carbonitrile
IUPAC: 5-bromopyrimidine-2-carbonitrile
영어명: 5-Bromopyrimidine-2-carbonitrile
분자식: C5H2BrN3
분자량: 183.99

이름 및 동의어

5-bromopyrimidine-2-carbonitrile38275-57-95-bromo-2-pyrimidinecarbonitrileDTXSID80350712RefChem:534103DTXCID30301779691-026-75-Bromo-2-cyanopyrimidine5-bromo-pyrimidine-2-carbonitileMFCD029404465-bromo-2-cyano-pyrimidineAAR-RCN-98de6bc7-1

이름 더 보기

Favipiravir Impurity 452-Cyano-5-bromopyrimidine5-bromo-pyrimidine-2-carb...5-Bromo-2-cyanopyrimidine, 99%5-Bromo-pyrimidine-2-carbonitiL2-PYRIMIDINECARBONITRILE, 5-BROMO-

SCHEMBL236034CHEMBL1889668VPQICCOHFSGBMA-UHFFFAOYSA-N5-Bromo-pyrimidine-2-carbonitrileBDBM496379SBB065685AKOS006346482AC-2981

데이터베이스 식별자

CAS: 38275-57-9
PubChem CID: 686546
DTXSID: DTXSID80350712
ChEMBL: CHEMBL1889668
EC Number: 691-026-7

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 49.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 130

물리화학적 성질

끓는 점: 317.7 · 317.7±34.0 °C(Predicted)
밀도: 1.86 · 1.86±0.1 g/cm3(Predicted)
저장 조건: 2 · Inert atmosphere,2-8°C
산도 계수 (pKa): -4.65 · -4.65±0.22(Predicted)
물리적 상태: 고체
색상: 흰색에서 노란색으로
수용성: 물에 약간 용해됩니다.
InChI: InChI=1S/C5H2BrN3/c6-4-2-8-5(1-7)9-3-4/h2-3H
InChIKey: VPQICCOHFSGBMA-UHFFFAOYSA-N
SMILES: C1(C#N)=NC=C(Br)C=N1

화학적 성질

Light yellow crystalline/powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 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 (75%)

안전 데이터

wgk: WGK 3
tsca: No
ridadr: 3077
HS 번호: 29339900
risk_code: 20/21/22-37/38-41-50
hazard_code: Xi,Xn,N
safety_code: 26-36/37-39-61
포장분류: Ⅲ
위험 등급: 6.1
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도5-Bromo-2-cyanopyrimidine is an important raw material and intermediate used in organic synthesis, pharmaceuticals and agrochemicals.

제조 방법 · 1건

5-Bromopyrimidine-2-carbonitrile is a pharmaceutical intermediate that can be obtained by reacting 5-bromo-2-chloropyrimidine with potassium nitride. It can also be obtained as follow: 5-Bromo-2-chloropyrimidine (7.51 g, 38.83 mmol), dissolved in DMSO (20 mL), is added to a mixture of NaCN (1.9 g, 38.83 mmol) and l,4-diazabicyclo[2,2,2]octane (0.87 g, 7.77 mmol) in DMSO (10 mL) and water (20 mL). The mixture is stirred overnight, and then water (100 mL) is added. The mixture is extracted with ether (3x100 mL). The combined organic layer is dried (Na2SO4), filtered, and concentrated in vacuo to afford 5-Bromopyrimidine-2-carbonitrile as a solid.