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기본 정보
- CAS
396131-82-1- 표준 SMILES
CC1(C)OB(c2cccc(CC#N)c2)OC1(C)C- InChIKey
LIWPKYSGWSFPEE-UHFFFAOYSA-N- 분자식
- C14H18BNO2
- 평균 분자량
- 243.11 g/mol
- 단동위원소 질량
- 243.143059
이름 및 식별자
- 우선 이름
- 2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile
- IUPAC
- 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
- 현지명
- (3-시아노메틸페닐)보론산,피나콜에스테르
- 영어명
- (3-CYANOMETHYLPHENYL)BORONIC ACID, PINACOL ESTER
- 분자식
- C14H18BNO2
- 분자량
- 243.11
이름 및 동의어
2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrileRefChem:454892691-727-8396131-82-13-Cyanomethylphenylboronic acid, pinacol esterMFCD021794583-(CYANOMETHYL)BENZENEBORONIC ACID PINACOL ESTER[3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]ACETONITRILE(3-CYANOMETHYLPHENYL)BORONIC ACID, PINACOL ESTERAB111702-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
이름 더 보기
(3-시아노메틸페닐)보론산,피나콜에스테르[3-(4,4,5,5-tetrame3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-Benzeneacetonitrile[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile(SALTDATA: FREE)
CS-01744503-(Cyanomethyl)phenylboronic acid, pinacol ester, AldrichCPRBENZENEACETONITRILE, 3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile3-(Cyanomethyl)phenylboronic acid pinacol esterA824649SCHEMBL762075(3-(CYANOMETHYL)PHENYL)BORONIC ACID PINACOL ESTER
물성
구조 계산 물성보충 중
- 극성 표면적
- 42.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 18
- 형식 전하
- 0
- 복잡도
- 342
물리화학적 성질
- 녹는점
- 44 · 44-48°C
- 끓는 점
- 379.5 · 379.5±25.0 °C(Predicted)
- 밀도
- 1.05 · 1.05±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 물리적 상태
- 고체
- 색상
- 베이지색
- 수용성
- 물에 약간 용해됩니다.
- InChI
- 1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)12-7-5-6-11(10-12)8-9-16/h5-7,10H,8H2,1-4H3
- InChIKey
- LIWPKYSGWSFPEE-UHFFFAOYSA-N
- SMILES
- B2(OC(C(O2)(C)C)(C)C)c1cc(ccc1)CC#N
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 (50%): 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 (50%): 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)
Aggregated GHS information provided per 2 reports by companies from 2 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. 4 (100%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (50%)；STOT SE 3 (100%)
안전 데이터
- wgk
- 3
- ridadr
- 3439
- HS 번호
- 2931900090
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도3-(Cyanomethyl)benzeneboronic acid pinacol ester is used as pharmaceutical intermediate.
공급사44 곳
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
Zhejiang J&C Biological Technology Co.,Limited+1-2135480471 · [email protected]
上海西浦化工有限公司+86 (21) 6715-7650 · [email protected]
上海攀鸿化工科技有限公司021-56491756 13512199871 · [email protected]
湖州澄泓生物技术有限公司13626726938 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
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