페닐아세트산-4-보론산피나콜에스테르

2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetic Acid

HCID 3719002CAS 797755-07-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC1(C)OB(c2ccc(CC(=O)O)cc2)OC1(C)C
InChIKey: FNLWHBHWDXCWHV-UHFFFAOYSA-N
분자식: C14H19BO4
평균 분자량: 262.11 g/mol
단동위원소 질량: 262.13763949

이름 및 식별자

우선 이름: 2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetic Acid
IUPAC: 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
현지명: 페닐아세트산-4-보론산피나콜에스테르
영어명: Phenylacetic acid-4-boronic acid pinacol ester
분자식: C14H19BO4
분자량: 262.11

이름 및 동의어

2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetic acid2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic AcidRefChem:456328687-003-6797755-07-84-(Carboxymethyl)phenylboronic acid pinacol esterPhenylacetic acid-4-boronic acid pinacol esterMFCD04038755BENZENEACETIC ACID, 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetic acid[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid

이름 더 보기

페닐아세트산-4-보론산피나콜에스테르(Carboxymethyl)phenylboronic acid pinacol ester4-(Carboxymethyl)phenylboronic acid pinacol ester 95%2-[4-(Carboxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]acetic acid

4-(Carboxymethyl)phenylboronic acidpinacol esterSCHEMBL182576orb3175338FNLWHBHWDXCWHV-UHFFFAOYSA-NALBB-034712AKOS004911596AB17191CS-W000969

데이터베이스 식별자

CAS: 797755-07-8
PubChem CID: 3719002
DTXSID: DTXSID70395470
EC Number: 687-003-6

물성

구조 계산 물성

극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 19
형식 전하: 0
복잡도: 329

물리화학적 성질

녹는점: 165 · 165-170°C
끓는 점: 398.2 · 398.2±25.0 °C(Predicted)
밀도: 1.13 · 1.13±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 4.24 · 4.24±0.10(Predicted)
물리적 상태: 결정성 분말 또는 분말
색상: 흰색에서 노란색으로
InChI: 1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-7-5-10(6-8-11)9-12(16)17/h5-8H,9H2,1-4H3,(H,16,17)
InChIKey: FNLWHBHWDXCWHV-UHFFFAOYSA-N
SMILES: CC1(C)OB(OC1(C)C)c2ccc(CC(O)=O)cc2

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.