2-클로로-5-니트로벤질렌붕소산97

(2-Chloro-5-nitrophenyl)boronic acid

HCID 24901770CAS 867333-29-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=[N+]([O-])c1ccc(Cl)c(B(O)O)c1
InChIKey: KNFHCUNPMBSLRK-UHFFFAOYSA-N
분자식: C6H5BClNO4
평균 분자량: 201.37 g/mol
단동위원소 질량: 201.0000155

이름 및 식별자

우선 이름: (2-Chloro-5-nitrophenyl)boronic acid
IUPAC: (2-chloro-5-nitrophenyl)boronic acid
현지명: 2-클로로-5-니트로벤질렌붕소산97
영어명: 2-Chloro-5-nitrophenylboronic acid
분자식: C6H5BClNO4
분자량: 201.37

이름 및 동의어

867333-29-7(2-chloro-5-nitrophenyl)boronic acidDTXSID00647878RefChem:205909DTXCID905986282-CHLORO-5-NITROPHENYLBORONIC ACID2-Chloro-5-nitrobenzeneboronic acid2-Chloro-5-Nitrobenzeneboronic Acid 97MFCD030953232-chloro-5-nitro phenyl boronic acidAKOS015849911CS-W003030

이름 더 보기

2-클로로-5-니트로벤질렌붕소산973-chloro -5-nitrobenzeneboric acidoro-5-NitrophenyL3-Borono-4-chloronitrobenzene2-Chloro-5-nitorphenylboronic acid2-Chloro-5-nitrophenylboronic acid ,97%2-Chloro-5-nitrobenzeneboronic acid 97%Boronic acid, B-(2-chloro-5-nitrophenyl)-Boronicacid, (2-chloro-5-nitrophenyl)- (9CI)

SY022543(2-chloro-5-nitro-phenyl)boronic acidAM804438Vismodegib Impurity 17A841820DTXSID00647SCHEMBL1528929SCHEMBL29957526

데이터베이스 식별자

CAS: 867333-29-7
PubChem CID: 24901770
DTXSID: DTXSID00647878
EC Number: 688-065-7

물성

구조 계산 물성

극성 표면적: 86.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 198

물리화학적 성질

녹는점: 236 · 236-238
끓는 점: 392.9 · 392.9±52.0 °C(Predicted)
밀도: 1.54 · 1.54±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 6.63 · 6.63±0.58(Predicted)
InChI: InChI=1S/C6H5BClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3,10-11H
InChIKey: KNFHCUNPMBSLRK-UHFFFAOYSA-N
SMILES: B(C1=CC([N+]([O-])=O)=CC=C1Cl)(O)O

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.