기본 정보
- CAS
5735-41-1- 표준 SMILES
OB1OCc2ccccc21- InChIKey
XOQABDOICLHPIS-UHFFFAOYSA-N- 분자식
- C7H7BO2
- 평균 분자량
- 133.94 g/mol
- 단동위원소 질량
- 134.05390986
개요
1-hydroxy-2,1-benzoxaborole is a member of the class of benzoxaboroles that is 2,1-benzoxaborole in which the hydrogen attached to the boron atom is replaced by a hydroxy group.
이름 및 식별자
- 우선 이름
- 1-Hydroxy-2,1-benzoxaborole
- IUPAC
- 1-hydroxy-3H-2,1-benzoxaborole
- 영어명
- 1-Hydroxy-2,1-benzoxaborolane
- 분자식
- C7H7BO2
- 분자량
- 133.94
이름 및 동의어
2,1-benzoxaborol-1(3h)-ol1-hydroxy-2,1-benzoxaborole1,3-dihydro-1-hydroxy-2,1-benzoxaborole2,1-benzoxaborol-1-olCHEBI:78238RefChem:433105676-567-95735-41-11-Hydroxy-2,1-benzoxaborolanebenzo[c][1,2]oxaborol-1(3H)-ol1-hydroxy-3H-2,1-benzoxaborole2-(Hydroxymethyl)phenylboronic Acid Cyclic Monoester
이름 더 보기
AKOS BRN-0113Boronophthalide1-Hydroxy-1,2-benzoxaborolane2-(Hydroxymethyl)Phenylboronic1,3-Dihydro-1-hydroxybenzoxaborole
MFCD010756771,3-DIHYDRO-2,1-BENZOXABOROL-1-OL2,1-Benzoxaborole, 1,3-dihydro-1-hydroxy-2-(Hydroxymethyl)benzeneboronic acid dehydrate1-hydroxy-3H-[2,1]benzoxaboroleKSC-6-2882-(HYDROXYMETHYL)PHENYLBORONIC ACID, DEHYDRATEAB08148
데이터베이스 식별자
- CAS
5735-41-1- PubChem CID
- 403788
- DTXSID
DTXSID50328044- ChEMBL
CHEMBL378506- ChEBI
CHEBI:78238- UNII
- G7W3R5VC9Y
- EC Number
- 676-567-9
- Nikkaji
- J1.164.433C
물성
구조 계산 물성
- 극성 표면적
- 29.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 129
물리화학적 성질
- 녹는점
- 95 · 95-100 °C
- 끓는 점
- 237.2 · 237.2±43.0 °C(Predicted)
- 밀도
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · Inert atmosphere,2-8°C
- 산도 계수 (pKa)
- 7.01 · 7.01±0.20(Predicted)
- 물리적 상태
- powder to crystal
- 색상
- 흰색에서 거의 흰색
- BRN
- 4333 · 4333
- InChI
- InChI=1S/C7H7BO2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4,9H,5H2
- InChIKey
- XOQABDOICLHPIS-UHFFFAOYSA-N
- SMILES
- B1(O)C2=CC=CC=C2CO1
화학적 성질
Solid
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (10%): 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 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (10%)
안전 데이터
- wgk
- 3
- HS 번호
- 29349990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- 위험 참고 사항
- Irritant/Keep Cold
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Oxaboroles and benzoxaboroles are useful substrates to prepare allylic and benzylic alcohols via Suzuki coupling.
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