3-에톡시카보닐페닐보로닉 산

(3-Ethoxycarbonylphenyl)boronic acid

HCID 3249312

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 4334-87-6
표준 SMILES: CCOC(=O)c1cccc(B(O)O)c1
InChIKey: REHVCPNQQBDOJJ-UHFFFAOYSA-N
분자식: C9H11BO4
평균 분자량: 193.99 g/mol
단동위원소 질량: 194.075039

이름 및 식별자

우선 이름: (3-Ethoxycarbonylphenyl)boronic acid
IUPAC: (3-ethoxycarbonylphenyl)boronic acid
현지명: 3-에톡시카보닐페닐보로닉 산
영어명: 3-Ethoxycarbonylphenylboronic acid
분자식: C9H11BO4
분자량: 193.99

이름 및 동의어

(3-ethoxycarbonylphenyl)boronic AcidRefChem:400170626-771-93-Ethoxycarbonylphenylboronic acid4334-87-63-(Ethoxycarbonyl)phenylboronic acid(3-(ethoxycarbonyl)phenyl)boronic acidMFCD02179444[3-(ethoxycarbonyl)phenyl]boronic acidm-ethoxycarbonylphenylboronic acid3-Ethoxycarbonylbenzeneboronic acidBENZOIC ACID, 3-BORONO-, 1-ETHYL ESTER

이름 더 보기

3-에톡시카보닐페닐보로닉산AKOS BRN-00973-(Ethoxycarbonyl)Phenylboroni3-Carboethoxyphenylboronic acid3-CARBETHOXY-PHENYL-BORONIC ACID3-Ethoxycarbonylphenylboronicaci3-Ethoxycarbonylphenylboronic acid,97%

3-(ethoxycarbonyl)benzeneboronic acid3-carbethoxyphenylboronic acidEthyl 3-boronobenzoate3-EthoxycarbonylphenylboronicacidEthyl 3-(Dihydroxyboranyl)Benzoate3-(ethoxycarbonyl)phenyl boronic acidPhenylboronic Acid, 2m-Carbethoxyphenylboronic acid

데이터베이스 식별자

CAS: 4334-87-6
PubChem CID: 3249312
DTXSID: DTXSID20390632
ChEMBL: CHEMBL488800
UNII: 63752S6NBJ
EC Number: 626-771-9
Nikkaji: J1.751.724D

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: 195

물리화학적 성질

녹는점: 135 · 135-139 °C (lit.)
끓는 점: 368.4 · 368.4±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): 7.78 · 7.78±0.10(Predicted)
물리적 상태: 가루
색상: 하얀색
InChI: 1S/C9H11BO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3-6,12-13H,2H2,1H3
InChIKey: REHVCPNQQBDOJJ-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cccc(c1)B(O)O

화학적 성질

White to light yellow crystal powde

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 (97.9%): 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 47 reports by companies from 6 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.