기본 정보
- 표준 SMILES
O=[N+]([O-])c1cccc(B(O)O)c1- InChIKey
ZNRGSYUVFVNSAW-UHFFFAOYSA-N- 분자식
- C6H6BNO4
- 평균 분자량
- 166.93 g/mol
- 단동위원소 질량
- 167.03898807
이름 및 식별자
- 우선 이름
- 3-Nitrophenylboronic Acid
- IUPAC
- (3-nitrophenyl)boronic acid
- 영어명
- 3-Nitrophenylboronic acid
- 분자식
- C6H6BNO4
- 분자량
- 166.93
이름 및 동의어
3-nitrophenylboronic acid13331-27-6(3-nitrophenyl)boronic acid3-Nitrobenzeneboronic acidBoronic acid, (3-nitrophenyl)-m-Nitrobenzeneboronic acidBoronic acid, B-(3-nitrophenyl)-JLC765W4PNNSC-59739NSC-401539Meta-nitrobenzeneboronic acidDTXSID2065416
이름 더 보기
NSC 59739NSC 401539AKOS BRN-0128WLN: WNR CBQQRARECHEM AH PB 01403-Nitrophenylboronic3-Borononitrobenzene3-NITROPHENYLBORIC ACIDm-nitrobenzeneboronicacid
RefChem:504482DTXCID0034144603-734-5m-Nitrophenylboronic acidBenzeneboronic acid, m-nitro-3-Nitrophenyl boronic acidMFCD00007193CHEMBL20945
데이터베이스 식별자
- CAS
13331-27-6- PubChem CID
- 1677
- DTXSID
DTXSID2065416- ChEMBL
CHEMBL20945- UNII
- JLC765W4PN
- EC Number
- 603-734-5
- Nikkaji
- J54.865K
물성
구조 계산 물성
- 극성 표면적
- 86.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 169
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 녹는점
- 284 · 284-285 °C (dec.) (lit.)
- 끓는 점
- 363.3 · 363.3±44.0 °C(Predicted)
- 밀도
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- soluble in Ethanol,Methanol,Ether
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 6.93 · 6.93±0.10(Predicted)
- 색상
- 밝은 노란색에서 옅은 갈색까지
- 수용성
- 뜨거운 물에 용해됨
- BRN
- 2938638 · 2938638
- InChI
- InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
- InChIKey
- ZNRGSYUVFVNSAW-UHFFFAOYSA-N
- SMILES
- B(C1=CC=CC([N+]([O-])=O)=C1)(O)O
- EPA
- Boronic acid, (3-nitrophenyl)- (13331-27-6)
화학적 성질
White to light yellow crystal powde
안전 및 규제
GHS 분류
GHS Classification
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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationBoronic acid, (3-nitrophenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CY8980000
- HS 번호
- 29310095
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39-36
- 위험 등급
- IRRITANT
- 위험 참고 사항
- Harmful
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing InformationBoronic acid, B-(3-nitrophenyl)-: INACTIVE
응용 분야
용도3-Nitrophenylboronic Acid is a general reagent the preparation of carbon coated copper nanoparticles and nanowires for usage in Suzuki cross coupling reactions. Also it has been used in the synthesis of oxygenated cabazoles.
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