CAS 603122-80-1 2-Chloro-4-(methoxycarbonyl)benzeneboronic acid (HCID 22171291)

기본 정보

CAS: 603122-80-1
표준 SMILES: COC(=O)c1ccc(B(O)O)c(Cl)c1
InChIKey: ITEQHBSWRMYSRP-UHFFFAOYSA-N
분자식: C8H8BClO4
평균 분자량: 214.41 g/mol
단동위원소 질량: 214.02041682

이름 및 식별자

우선 이름: 2-Chloro-4-(methoxycarbonyl)benzeneboronic acid
IUPAC: (2-chloro-4-methoxycarbonylphenyl)boronic acid
영어명: Methyl 4-borono-3-chlorobenzoate
분자식: C8H8BClO4
분자량: 214.41

이름 및 동의어

2-Chloro-4-(methoxycarbonyl)benzeneboronic acidRefChem:468896689-881-6Methyl 4-borono-3-chlorobenzoate603122-80-12-chloro-4-(methoxycarbonyl)phenylboronic acid(2-chloro-4-(methoxycarbonyl)phenyl)boronic acid2-Chloro-4-(methoxycarbonyl)phenyl boronic acidMFCD08689530[2-chloro-4-(methoxycarbonyl)phenyl]boronic acid(2-chloro-4-methoxycarbonylphenyl)boronic acid(2-chloro-4-(methoxycarbonyl)phenyl)boronicacid

이름 더 보기

Benzoic acid, 4-borono-3-chloro-, 1-methyl ester2-CHLORO-4-(METHOXYCARBONYL)BENZENEBORONIC ACID 982-Chloro-4-(methoxycarbonyl)benzeneboronic acid 98%Methyl 4-borono-3-chlorobenzoate(contains varying amounts of Anhydride)2-Chloro-4-(methoxycarbonyl)phenylboronic Acid (contains varying amounts of Anhydride)

EN300-73797852-chloro-4-(methoxycarbonyl)benzene boronic acid2-Chloro-4-methoxycarbonylphenylboronic acid(2-chloro-4-methoxycarbonyl-phenyl)boronic acidFT-0698669SCHEMBL516419SCHEMBL29490676DTXSID70623189

데이터베이스 식별자

CAS: 603122-80-1
PubChem CID: 22171291
DTXSID: DTXSID70623189
EC Number: 689-881-6

물성

구조 계산 물성

극성 표면적: 66.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 212

물리화학적 성질

녹는점: 140 · 140-142
끓는 점: 386.6 · 386.6±52.0 °C(Predicted)
밀도: 1.39 · 1.39±0.1 g/cm3(Predicted)
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 7.4 · 7.40±0.58(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C8H8BClO4/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5/h2-4,12-13H,1H3
InChIKey: ITEQHBSWRMYSRP-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(B(O)O)C(Cl)=C1

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

HS 번호: 2931900090
hazard_code: Xi
위험 참고 사항: Irritant/Keep Cold

화학 및 산업

공급사96 곳

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]

T&W GROUP021-61551611 13296011611 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

화합물 노트

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