5-이소프로필-2-메톡시벤젠보론산

5-Isopropyl-2-methoxyphenylboronic acid

HCID 4589190CAS 216393-63-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc(C(C)C)cc1B(O)O
InChIKey: UTKAEAGLVJFBMK-UHFFFAOYSA-N
분자식: C10H15BO3
평균 분자량: 194.04 g/mol
단동위원소 질량: 194.11142474

이름 및 식별자

우선 이름: 5-Isopropyl-2-methoxyphenylboronic acid
IUPAC: (2-methoxy-5-propan-2-ylphenyl)boronic acid
현지명: 5-이소프로필-2-메톡시벤젠보론산
영어명: 5-Isopropyl-2-methoxybenzeneboronic acid
분자식: C10H15BO3
분자량: 194.04

이름 및 동의어

216393-63-45-Isopropyl-2-methoxyphenylboronic acidDTXSID40404609RefChem:303586DTXCID20355463(5-Isopropyl-2-methoxyphenyl)boronic acid5-ISOPROPYL-2-METHOXYBENZENEBORONIC ACID(2-methoxy-5-propan-2-ylphenyl)boronic acidMFCD01318154[2-METHOXY-5-(PROPAN-2-YL)PHENYL]BORONIC ACID(5-isopropyl-2-methoxy-phenyl)boronic acidBoronic acid, [2-methoxy-5-(1-methylethyl)phenyl]-

이름 더 보기

5-이소프로필-2-메톡시벤젠보론산AKOS BRN-0316RARECHEM AH PB 00832-Methoxy-5-isopropylphenylboronic acid5-ISOPROPYL-2-METHOXYBENZENEBORONIC ACID, 98+%[2-Methoxy-5-(1-methylethyl)phenyl]boronic acidBoronic acid, B-[2-methoxy-5-(1-methylethyl)phenyl]-(5-Isopropyl-2-methoxyphenyl)boronic acid - [K90173]

SCHEMBL130864SCHEMBL30581674UTKAEAGLVJFBMK-UHFFFAOYSA-NBoronic acid, [2-methoxy-5-(1-AKOS004116436AB086542-methoxy-5-isopropylphenyl boronic acid5-isopropyl-2-methoxy-phenylboronic acid

데이터베이스 식별자

CAS: 216393-63-4
PubChem CID: 4589190
DTXSID: DTXSID40404609
EC Number: 681-890-3

물성

구조 계산 물성

극성 표면적: 49.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 173

물리화학적 성질

녹는점: 84 · 84-88 °C
끓는 점: 350 · 350.0±52.0 °C(Predicted)
밀도: 1.08 · 1.08±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 8.6 · 8.60±0.58(Predicted)
BRN: 9193266 · 9193266
InChI: 1S/C10H15BO3/c1-7(2)8-4-5-10(14-3)9(6-8)11(12)13/h4-7,12-13H,1-3H3
InChIKey: UTKAEAGLVJFBMK-UHFFFAOYSA-N
SMILES: COc1ccc(cc1B(O)O)C(C)C

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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

안전 데이터

wgk: 3
HS 번호: 2931900090
risk_code: 36/37/38
safety_code: 26-36
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야 · 2건

용도5-Isopropyl-2-Methoxybenzeneboronic acid can be used as reactant involved in the synthesis of many biologically active molecules including Oxazolidinones for use as cholesteryl ester transfer protein inhibitors for atherosclerosis treatment; Selective quinazolinyl-phenol inhibitors of CHK1 as antitumor and radioprotectants; Biaryl-containing carbamates as CETP inhibitors and α -Sulfone hydroxamates as MMP inhibitors5Reactant involved in Suzuki-Miyaura cross coupling with 2-nitroarenediazonium tetrafluoroborate for synthesis of 2-nitrobiphenyls.

일반 설명May contain varying amounts of anhydride