기본 정보
- CAS
128376-64-7- 표준 SMILES
CC1(C)OB(c2ccc(C=O)cc2)OC1(C)C- InChIKey
DMBMXJJGPXADPO-UHFFFAOYSA-N- 분자식
- C13H17BO3
- 평균 분자량
- 232.09 g/mol
- 단동위원소 질량
- 232.1270746
이름 및 식별자
- 우선 이름
- 4-Formylphenylboronic acid pinacol ester
- IUPAC
- 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
- 현지명
- 4-포밀페닐보론산피나콜고리형에스테르
- 영어명
- 4-Formylphenylboronic acid pinacol cyclic ester
- 분자식
- C13H17BO3
- 분자량
- 232.08
이름 및 동의어
4-Formylphenylboronic acid pinacol esterRefChem:523549675-003-9128376-64-74-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde4-formylphenylboronic acid pinacol cyclic ester4-Formylphenylboronic acid, pinacol esterBenzaldehyde, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-formylphenylboronic acid pinacolateMFCD049723754-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-benzaldehydeBM087, 4-Formylphenylboronic acid pinacol ester, 128376-64-7
이름 더 보기
4-포밀페닐보론산피나콜고리형에스테르)-benzaLAKOS BRN-11334-(4,4,5,5-tetramethyL4-Formylbenzeneboronic acid, pinacol ester4-Formylphenylboronic acid picol cyclic ester4-Formylbenzeneboronic acid, pinacol ester 98%4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-
DMBMXJJGPXADPO-UHFFFAOYSA-N(4-FORMYLPHENYL)BORONIC ACID PINACOL ESTERSCHEMBL2358054-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehydeSCHEMBL19877864DTXSID503777542-(4-Formylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolaneAKOS004115212
데이터베이스 식별자
- CAS
128376-64-7- PubChem CID
- 2769536
- DTXSID
DTXSID50377754- EC Number
- 675-003-9
- Nikkaji
- J845.352G
물성
구조 계산 물성
- 극성 표면적
- 35.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 277
물리화학적 성질
- 녹는점
- 55 · 55-58°C
- 끓는 점
- 341.3 · 341.3±25.0 °C(Predicted)
- 밀도
- 1.06 · 1.06±0.1 g/cm3(Predicted)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 물리적 상태
- 결정질 고체
- 색상
- 회백색
- 수용성
- 물에 약간 용해됩니다.
- InChI
- InChI=1S/C13H17BO3/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-9H,1-4H3
- InChIKey
- DMBMXJJGPXADPO-UHFFFAOYSA-N
- SMILES
- C(=O)C1=CC=C(B2OC(C)(C)C(C)(C)O2)C=C1
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (66.7%): 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 6 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.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)；Acute Tox. 4 (33.3%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2A (66.7%)；Acute Tox. 4 (33.3%)；STOT SE 3 (66.7%)
안전 데이터
- wgk
- 3
- tsca
- No
- HS 번호
- 2931900090
- risk_code
- 36/37/38-43
- hazard_code
- Xi
- safety_code
- 26-36/37/39-36/37
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Skin Sens. 1
- 스토리지 클래스
화학 및 산업
응용 분야
용도A boronic acid benzaldehyde compound for proteomics research.
상·하류 제품 정보
상류 원료
하류 제품
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