2-아미노-6-브로모벤존니트릴

2-Amino-6-bromobenzonitrile

HCID 9813038

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 77326-62-6
표준 SMILES: N#Cc1c(N)cccc1Br
InChIKey: ZKZYTSGUONPOPF-UHFFFAOYSA-N
분자식: C7H5BrN2
평균 분자량: 197.03 g/mol
단동위원소 질량: 195.96361

이름 및 식별자

우선 이름: 2-Amino-6-bromobenzonitrile
IUPAC: 2-amino-6-bromobenzonitrile
현지명: 2-아미노-6-브로모벤존니트릴
영어명: 2-amino-6-bromobenzonitrile
분자식: C7H5BrN2
분자량: 197.03

이름 및 동의어

2-amino-6-bromobenzonitrile77326-62-6DTXSID30431045RefChem:255794DTXCID10381877822-956-5Benzonitrile, 2-amino-6-bromo-MFCD098347692-amino-6-bromo-benzonitrileSCHEMBL619229CL8148AKOS005259163

이름 더 보기

2-아미노-6-브로모벤존니트릴3-Bromo-2-cyanoanilineBromo-6-amino-benzonitrile2-Amino-6-bromobenzonitrile,95%2-Amino-6-bromobenzonitrile 97%

CS-W010573PS-3957SY004370EN300-1035072-Bromo-6-aminobenzonitrileAM61672FT-0684420A26616

데이터베이스 식별자

CAS: 77326-62-6
PubChem CID: 9813038
DTXSID: DTXSID30431045
EC Number: 822-956-5

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 49.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 160

물리화학적 성질

녹는점: 152 · 152-154℃
끓는 점: 343.3 · 343.3±32.0 °C(Predicted)
밀도: 1.68 · 1.68
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
산도 계수 (pKa): 0.74 · 0.74±0.10(Predicted)
물리적 상태: 가루
색상: 회백색

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+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 4 reports by companies from 4 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 CategoriesAcute Tox. 3 (50%)；Acute Tox. 4 (50%)；Acute Tox. 4 (25%)；Skin Irrit. 2 (75%)；Eye Irrit. 2 (50%)；Acute Tox. 4 (25%)；STOT SE 3 (25%)

안전 데이터

ridadr: UN2811
HS 번호: 2926907090
위험 등급: 6.1

화학 및 산업

응용 분야 · 1건

용도2-amino-6-bromobenzonitrile is a versatile building block that can be used to create a range of compounds, such as 4'-methoxy-3-(phenylethynyl)-[1,1'-biphenyl]-2-carbonitrile, etc. Substituted phenylboronic acid (6 mmol), 2-amino-6-bromobenzonitrile (5 mmol), PdCl2(PPh3)2 (35.0 mg, 0.05 mmol) and Cs2CO3 (4.89 g, 15.0 mmol) were added in CH3CN (20 mL) and H2O (1.6 mL). The reaction mixture was stirred at 80 she℃ under an argon atmosphere for 12 h. After the reaction, the mixture was cooled to room temperature and extracted with EtOAc (40 × 3 mL). The combined organic phase was washed with brine (40 mL), and dried over anhydrous MgSO4. The solvent was removed under vacuum to give the crude product C without further purification.