4-Bromo-2-cyanopyridine

4-Bromopicolinonitrile · 4-BROMO-2-CYANOPYRIDINE · AURORA 23233 · OTAVA-BB BB7110952495 · 2-Cyano-4-bromopyridine · 4-Bromo-2-cyanopyridine,97% · 4-BroMo-2-pyridinecarbonitrile · 4-Bromo-pyridine-2-carbonitrile

https://huagongshe.com/ko/chemical/693283

식별자 및 물리적 특성

CAS No.	62150-45-2
분자식	C6H3BrN2
평균 분자량	183.01 g/mol
단동위원소 질량	181.94796 g/mol
SMILES	N#Cc1cc(Br)ccn1
InChIKey	CZXDCTUSFIKLIJ-UHFFFAOYSA-N
PubChem CID	693283
ChEMBL	CHEMBL4563874
EC No.	688-035-3
DTXSID	DTXSID40351205

화학 및 물리적 성질

XLogP	1.6
극성 표면적	36.7
수소 결합 공여자 수	0
수소 결합 수용자 수	2
회전 가능 결합 수	0
무거운 원자 수	9
형식 전하	0
복잡도	137
녹는점	82-84°C
끓는 점	265.3±20.0 °C(Predicted)
밀도	1.72±0.1 g/cm3(Predicted)
저장 조건	under inert gas (nitrogen or Argon) at 2-8°C
용해도	클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태	고체
pKa(산도 계수)	-2.73±0.10(Predicted)
색상	미색부터 밝은 베이지까지
InChI	InChI=1S/C6H3BrN2/c7-5-1-2-9-6(3-5)4-8/h1-3H
InChIKey	CZXDCTUSFIKLIJ-UHFFFAOYSA-N
SMILES	C1(C#N)=NC=CC(Br)=C1

화학적 성질

Off-Solid

안전 및 규제

GHS 분류	DangerH301 (22.2%): Toxic if swallowed [Danger Acute toxicity, oral]H302 (77.8%): Harmful if swallowed [Warning Acute toxicity, oral]H311 (11.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (77.8%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (77.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H331 (11.1%): Toxic if inhaled [Danger Acute toxicity, inhalation]H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (77.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 9 reports by companies from 5 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.
Hazard Classes and Categories	Acute Tox. 3 (22.2%)Acute Tox. 4 (77.8%)Acute Tox. 3 (11.1%)Acute Tox. 4 (66.7%)Skin Irrit. 2 (77.8%)Eye Irrit. 2A (77.8%)STOT SE 3 (77.8%)
운송 번호(UN)	3439
관세 코드	2933399990
포장분류	Ⅲ
위험 등급	6.1Acute Tox. 4 Oral
저장 분류	11 - Combustible Solids

용도

4-Bromopyridine-2-Carbonitrile is a useful synthetic intermediate.