CAS 94838-82-1 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzodioxole (HCID 2760589)

기본 정보

CAS: 94838-82-1
표준 SMILES: CC1(C)OB(c2ccc3c(c2)OCO3)OC1(C)C
InChIKey: OZPPRBAFKGOJLZ-UHFFFAOYSA-N
분자식: C13H17BO4
평균 분자량: 248.08 g/mol
단동위원소 질량: 248.1219892

이름 및 식별자

우선 이름: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzodioxole
IUPAC: 2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
현지명: 3,4-메틸렌디옥시페닐보론산,피나콜에스테르
영어명: 3,4-Methylenedioxyphenylboronic acid, pinacol ester
분자식: C13H17BO4
분자량: 248.08

이름 및 동의어

94838-82-1DTXSID803752435-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzodioxoleRefChem:299753DTXCID003262722-(Benzo[d][1,3]dioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane3,4-methylenedioxyphenylboronic acid, pinacol ester2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolaneMFCD056638893,4-Ethylenedioxybenzene boronic acid, pinacol ester5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-benzo-1,3-dioxole1,3-Benzodioxole-5-boronic Acid Pinacol Ester

이름 더 보기

3,4-메틸렌디옥시페닐보론산,피나콜에스테르3-dioxole2-dioxaborolan-2-yl)-benzo-12-[3-(2H-1,3-dioxol-2-ylMethyBenzo[D][1,3]Dioxol-5-Ylboronic Acid Pinacol Ester3,4-(Methylenedioxy)benzeneboronic acid pinacol ester2-(Benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

1,3-Benzodioxole, 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole3,4-Methylenedioxyphenylboronic acid pinacol esterSCHEMBL3148663SCHEMBL30544472OZPPRBAFKGOJLZ-UHFFFAOYSA-NAKOS015944449AB22033

물성

구조 계산 물성

극성 표면적: 36.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 18
형식 전하: 0
복잡도: 315

물리화학적 성질

녹는점: 47 °C · 47°C
끓는 점: 337.1 · 337.1±31.0 °C(Predicted)
밀도: 1.15 · 1.15±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: solid
InChI: InChI=1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)9-5-6-10-11(7-9)16-8-15-10/h5-7H,8H2,1-4H3
InChIKey: OZPPRBAFKGOJLZ-UHFFFAOYSA-N
SMILES: O1C2=CC=C(B3OC(C)(C)C(C)(C)O3)C=C2OC1

안전 및 규제

GHS 분류

GHS Classification · 5건

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.