기본 정보
- 표준 SMILES
CCc1ccc(B(O)O)cc1- InChIKey
RZCPLOMUUCFPQA-UHFFFAOYSA-N- 분자식
- C8H11BO2
- 평균 분자량
- 149.98 g/mol
- 단동위원소 질량
- 150.08520999
이름 및 식별자
- 우선 이름
- Boronic acid, (4-ethylphenyl)-
- IUPAC
- (4-ethylphenyl)boronic acid
- 영어명
- 4-Ethylphenylboronic acid
- 분자식
- C8H11BO2
- 분자량
- 149.98
이름 및 동의어
(4-ethylphenyl)boronic acidBoronic acid, (4-ethylphenyl)-RefChem:570125613-145-54-Ethylphenylboronic acid63139-21-94-Ethylbenzeneboronic Acid4-ethylphenyl boronic acidMFCD008593774-ethylbenzenboronic acid4-ethylbenzene boronic acidCHEMBL1952294
이름 더 보기
n-C2H5AKOS BRN-0037RARECHEM AH PB 01974-Ethylphenylboronic4-ETHYLCYCLOHEXANAMINE4-Ethylphenylboronicaci4-Ethylpenylboronic acid-Ethylphenyl)boronic acidP-ETHYLPHENYLBORONIC ACID
DTXSID30370243AKOS000265226AB07463AC-22301SY007912AM200502794-ethyl-phenylboronic acid4-ethylphenyl-boronic acid
데이터베이스 식별자
- CAS
63139-21-9- PubChem CID
- 2734352
- DTXSID
DTXSID30370243- ChEMBL
CHEMBL1952294- EC Number
- 613-145-5
- Nikkaji
- J1.796.668E
물성
구조 계산 물성
- 극성 표면적
- 40.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 109
물리화학적 성질
- 녹는점
- 150 · 150-155 °C (lit.)
- 끓는 점
- 285.1 · 285.1±33.0 °C(Predicted)
- 밀도
- 1.125 g/cm3 · 1.125 g/cm3 (20℃)
- 증기압
- 0 · 0-0Pa at 20-50℃
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 1.2 g/L · 1.2g/L
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- 8.87 · 8.87±0.10(Predicted)
- 색상
- 하얀색
- BRN
- 3030638 · 3030638
- InChI
- InChI=1S/C8H11BO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6,10-11H,2H2,1H3
- InChIKey
- RZCPLOMUUCFPQA-UHFFFAOYSA-N
- SMILES
- B(C1=CC=C(CC)C=C1)(O)O
- LogP
- 2.8 at · 2.8 at 25℃ and pH3.5
- 표면장력
- 50 mN/m · 50mN/m at 1g/L and 20℃
화학적 성질
White crystalline powde
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (61.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 18 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 05-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/24116
Hazard Classes and CategoriesAcute Tox. 4 (61.1%)
안전 데이터
- wgk
- 3
- HS 번호
- 29163990
- risk_code
- 36/37/38-22
- hazard_code
- Xn,Xi
- safety_code
- 37/39-26-36/37
- 위험 등급
- IRRITANT
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Intermediates of Liquid Crystals
상·하류 제품 정보
하류 제품
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