기본 정보
- CAS
850568-25-1- 표준 SMILES
O=C(Nc1ccccn1)c1ccc(B(O)O)cc1- InChIKey
LEAZDTWQWNXKJM-UHFFFAOYSA-N- 분자식
- C12H11BN2O3
- 평균 분자량
- 242.04 g/mol
- 단동위원소 질량
- 242.0862724
이름 및 식별자
- 우선 이름
- 4-(Pyridin-2-yl)aminocarbonylphenylboronic acid
- IUPAC
- [4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid
- 현지명
- 4-(PYRIDIN-2-YL)아미노카보닐페닐보론산
- 영어명
- 4-(Pyridin-2-yl)aminocarbonylphenylboronic acid
- 분자식
- C12H11BN2O3
- 분자량
- 242.04
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
850568-25-1- PubChem CID
- 44119539
- DTXSID
DTXSID00657275- UNII
- PCV3W6S8FG
- EC Number
- 689-936-4
물성
구조 계산 물성
- 극성 표면적
- 82.5 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 18
- 형식 전하
- 0
- 복잡도
- 280
물리화학적 성질
- 녹는점
- 124 · 124-128
- 밀도
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · Inert atmosphere,2-8°C
- 산도 계수 (pKa)
- 8.1 · 8.10±0.16(Predicted)
- InChI
- InChI=1S/C12H11BN2O3/c16-12(15-11-3-1-2-8-14-11)9-4-6-10(7-5-9)13(17)18/h1-8,17-18H,(H,14,15,16)
- InChIKey
- LEAZDTWQWNXKJM-UHFFFAOYSA-N
- SMILES
- B(C1=CC=C(C(NC2=NC=CC=C2)=O)C=C1)(O)O
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 14.3% (1 of 7) of reports.
Warning
H315 (71.4%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (71.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (71.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H341 (14.3%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, 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 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 7 reports by companies.;There are 2 notifications provided by 6 of 7 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
안전 데이터
- HS 번호
- 2933399990
- hazard_code
- Xi
- 위험 참고 사항
- Irritant/Keep Cold
화학 및 산업
응용 분야
용도4-(Pyridin-2-yl)aminocarbonylphenylboronic acid is a useful research chemical.
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