CAS 4334-88-7 4-Ethoxycarbonylphenylboronic acid (HCID 2734350)

기본 정보

CAS: 4334-88-7
표준 SMILES: CCOC(=O)c1ccc(B(O)O)cc1
InChIKey: ZLNFACCFYUFTLD-UHFFFAOYSA-N
분자식: C9H11BO4
평균 분자량: 193.99 g/mol
단동위원소 질량: 194.07503923

이름 및 식별자

우선 이름: 4-Ethoxycarbonylphenylboronic acid
IUPAC: (4-ethoxycarbonylphenyl)boronic acid
영어명: 4-Ethoxycarbonylphenylboronic acid
분자식: C9H11BO4
분자량: 193.99

이름 및 동의어

4-Ethoxycarbonylphenylboronic acid4334-88-74-(ethoxycarbonyl)phenylboronic acidDTXSID10370241RefChem:522681DTXCID50321277670-243-0(4-Ethoxycarbonylphenyl)Boronic Acid(4-(ethoxycarbonyl)phenyl)boronic acidMFCD021794414-(ethoxycarbonyl)benzeneboronic acidEthyl 4-boronobenzoate

이름 더 보기

4-Carboethoxybenzeneboronic AcidAKOS BRN-0420Ethyl 4-Boronobenzoat4-Ethoxycarbonylphenylboronic4-(Ethoxycarbonyl)Phenylboroni4-CARBETHOXY-PHENYL-BORONIC ACID4-Ethoxycarbonylphenylboronoc acidP-ETHOXYCARBONYLPHENYLBORONIC ACID

4-Ethoxycarbonylbenzeneboronic acidBenzoic acid, 4-borono-, 1-ethyl ester[4-(ethoxycarbonyl)phenyl]boronic acidAB111364-Ethoxy carbonyl phenylboronic acid4-Ethoxycarbonylphe4-Borono-benzoic Acid 1-Ethyl EsterFT-0601788

데이터베이스 식별자

CAS: 4334-88-7
PubChem CID: 2734350
DTXSID: DTXSID10370241
UNII: LA4EMV9J6S
EC Number: 670-243-0
Nikkaji: J1.787.871I

물성

구조 계산 물성

극성 표면적: 66.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 187

물리화학적 성질

녹는점: 135 °C · 135 °C (dec.) (lit.)
끓는 점: 355.5 · 355.5±44.0 °C(Predicted)
밀도: 1.21 · 1.21±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): 7.69 · 7.69±0.10(Predicted)
물리적 상태: 가루
색상: 흰색에서 황백색까지
InChI: InChI=1S/C9H11BO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6,12-13H,2H2,1H3
InChIKey: ZLNFACCFYUFTLD-UHFFFAOYSA-N
SMILES: C1C=C(B(O)O)C=CC=1C(=O)OCC

화학적 성질

white to off-white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]

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 14 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (28.6%)

안전 데이터

wgk: 3
tsca: No
HS 번호: 29163990
risk_code: 36/37/38-26-22
hazard_code: Xi,T
safety_code: 37/39-26-45-36/37-28
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Reactant involved in:• ;Oxidative hydroxylation for the preparation of phenols1• ;Homolytic aromatic substitution2• ;Cross-coupling with α-bromocarbonyl compounds3• ;Suzuki-coupling reaction with quinoline carboxylates4• ;Trifluoromethylation5• ;Carbometalation of ynamides6