3-포르밀-4-메톡시페닐보론산

(3-Formyl-4-methoxyphenyl)boronic acid

HCID 2759225

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 121124-97-8
표준 SMILES: COc1ccc(B(O)O)cc1C=O
InChIKey: YJQDBKGGRPJSOI-UHFFFAOYSA-N
분자식: C8H9BO4
평균 분자량: 179.97 g/mol
단동위원소 질량: 180.05938917

이름 및 식별자

우선 이름: (3-Formyl-4-methoxyphenyl)boronic acid
IUPAC: (3-formyl-4-methoxyphenyl)boronic acid
현지명: 3-포르밀-4-메톡시페닐보론산
영어명: 3-Formyl-4-methoxyphenylboronic acid
분자식: C8H9BO4
분자량: 179.97

이름 및 동의어

(3-formyl-4-methoxyphenyl)boronic acidRefChem:400266627-198-73-Formyl-4-methoxyphenylboronic acid121124-97-83-Formyl-4-Methoxybenzeneboronic AcidMFCD020936615-BORONO-O-ANISALDEHYDE(3-formyl-4-methoxy-phenyl)boronic Acid(3-formyl-4-methoxyphenyl)-boronic acidAC-24808SY024837

이름 더 보기

3-포르밀-4-메톡시페닐보론산AKOS BRN-00443-Formyl-4-Methoxyphenylboroni5-BORONO-2-METHOXYBENZALDEHYDE-Formyl-4-methoxyphenylboronic acid4-Methoxy-3-formylphenylboronic acid4-METHOXY-3-FORMYLBENZENEBORONIC ACID5-Dihydroxyboryl-2-methoxybenzaldehyde

3-Formyl-4-methoxyphenylboronicacidBoronic acid, (3-formyl-4-methoxyphenyl)-3-formyl-4-methoxyphenyl boronic acidSCHEMBL4260713-Formyl-4-MethoxybenzeneboroDTXSID60374693YJQDBKGGRPJSOI-UHFFFAOYSA-NSBB064072

데이터베이스 식별자

CAS: 121124-97-8
PubChem CID: 2759225
DTXSID: DTXSID60374693
EC Number: 627-198-7
Nikkaji: J1.564.382J

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: 13
형식 전하: 0
복잡도: 174

물리화학적 성질

녹는점: 214 · 214-217 °C (lit.)
끓는 점: 394.8 · 394.8±52.0 °C(Predicted)
밀도: 1.25 · 1.25±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 8.21 · 8.21±0.10(Predicted)
BRN: 7423998 · 7423998
InChI: 1S/C8H9BO4/c1-13-8-3-2-7(9(11)12)4-6(8)5-10/h2-5,11-12H,1H3
InChIKey: YJQDBKGGRPJSOI-UHFFFAOYSA-N
SMILES: COc1ccc(cc1C=O)B(O)O

화학적 성질

Off-white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (88.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (88.9%)

안전 데이터

wgk: 3
ridadr: UN 3261 8/PG 2
HS 번호: 29319090
risk_code: 34
hazard_code: C,Xi
safety_code: 22-26-36/37/39-45
위험 등급: 8
위험 참고 사항: Irritant
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야

용도Reactant for:• ;Copper(I)-mediated cyanation1• ;Suzuki-Miyaura cross-coupling reactions2• ;Preparation of biologically and pharmacologically active molecules3