4-Cyclopropylbenzeneboronic acid

HCID 2849428CAS 302333-80-8

기본 정보

표준 SMILES: OB(O)c1ccc(C2CC2)cc1
InChIKey: YNLGFXOBRXSMJZ-UHFFFAOYSA-N
분자식: C9H11BO2
평균 분자량: 162 g/mol
단동위원소 질량: 162.0852098

이름 및 식별자

우선 이름: 4-Cyclopropylbenzeneboronic acid
IUPAC: (4-cyclopropylphenyl)boronic acid
영어명: 4-Cyclopropyl-benzeneboronic acid
분자식: C9H11BO2
분자량: 161.99

이름 및 동의어

4-Cyclopropylbenzeneboronic acidRefChem:522447828-108-0302333-80-84-CYCLOPROPYLPHENYLBORONIC ACID(4-cyclopropylphenyl)boronic AcidBoronic acid, B-(4-cyclopropylphenyl)-4-CYCLOPROPYL-BENZENEBORONIC ACIDMFCD013090644-Cyclopropyl-phenylboronic acidDTXSID60385961CCG-2660

이름 더 보기

(4-cyclopropylphenyl)boronicaci

AKOS006276750AC-30698AS-46749CS-00407634-cyclopropyl-benzeneboronic acid, AldrichCPREN300-3219449Boronic acid, (4-cyclopropylphenyl)-(4-Cyclopropylphenyl)boronicacid

데이터베이스 식별자

CAS: 302333-80-8
PubChem CID: 2849428
DTXSID: DTXSID60385961
EC Number: 828-108-0

물성

구조 계산 물성

극성 표면적: 40.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 149

물리화학적 성질

끓는 점: 320.3 · 320.3±35.0 °C(Predicted)
밀도: 1.17 · 1.17
저장 조건: 2 · Inert atmosphere,2-8°C
산도 계수 (pKa): 8.74 · 8.74±0.10(Predicted)
물리적 상태: 고체
색상: 하얀색
InChI: 1S/C9H11BO2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-7,11-12H,1-2H2
InChIKey: YNLGFXOBRXSMJZ-UHFFFAOYSA-N
SMILES: OB(O)c1ccc(cc1)C2CC2

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 1 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

안전 데이터

wgk: WGK 3
HS 번호: 2931900090
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도4-Cyclopropylphenylboronic Acid is an intermediate used to prepare substituted indoles as PPAR-γ binding agents. It is also used in the synthesis of thienopyrimidine bisphosphonate inhibitors of farnesyl pyrophosphate synthase for potential bone resorption treatment.