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기본 정보
- CAS
1220219-11-3- 표준 SMILES
Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C#N- InChIKey
WXENCUOINPORPY-UHFFFAOYSA-N- 분자식
- C14H18BNO2
- 평균 분자량
- 243.11 g/mol
- 단동위원소 질량
- 243.143059
이름 및 식별자
- 우선 이름
- 2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
- IUPAC
- 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
- 영어명
- 3-Cyano-4-methylphenylboronic acid, pinacol ester
- 분자식
- C14H18BNO2
- 분자량
- 243.11
이름 및 동의어
1220219-11-32-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrileDTXSID20681916RefChem:263492DTXCID20632665968-272-13-Cyano-4-methylphenylboronic acid, pinacol esterMFCD180877063-Cyano-4-methylphenylboronic acid pinacol esterBenzonitrile, 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-SCHEMBL13089217AKOS022176094
이름 더 보기
AT16358BS-21241SY211508DB-366390CS-0134575EN300-317550F618768Z2044788601
데이터베이스 식별자
- CAS
1220219-11-3- PubChem CID
- 53216769
- DTXSID
DTXSID20681916- EC Number
- 968-272-1
물성
구조 계산 물성보충 중
- 극성 표면적
- 42.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 18
- 형식 전하
- 0
- 복잡도
- 355
물리화학적 성질
- 끓는 점
- 354.8 · 354.8±35.0 °C(Predicted)
- 밀도
- 1.05 · 1.05±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · Sealed in dry,2-8°C
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)
안전 데이터
- HS 번호
- 2931900090
화학 및 산업
제조 방법
5-Bromo-2-methylbenzonitrile (40 g, 204 mmol), bis(pinacolato)diboron (69.2 g, 306 mmol), potassium acetate (60 g, 612 mmol), PdCl2(dppf) (7.6 g, 20.8 mmol) and 1,4-dioxane (500 mL) were added in a 1 L single-neck flask, and the reaction mixture was heated to react at 100 ℃ for 2 hours. After completion of the reaction, the mixture was cooled to room temperature, then water (250 mL) was added. The mixture was extracted with ethyl acetate (3250 mL), and the organic layers were concentrated in vacuo to remove the solvent. The residue was separated by a silica gel column (petroleum ether: ethyl acetate = 30:1) to give 3-Cyano-4-methylphenylboronic acid, pinacol ester.
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