2-Cyanophenylboronic acid

HCID 2734610CAS 138642-62-3

기본 정보

표준 SMILES: N#Cc1ccccc1B(O)O
InChIKey: NPLZNDDFVCGRAG-UHFFFAOYSA-N
분자식: C7H6BNO2
평균 분자량: 146.94 g/mol
단동위원소 질량: 147.04915883

이름 및 식별자

우선 이름: 2-Cyanophenylboronic acid
IUPAC: (2-cyanophenyl)boronic acid
영어명: 2-Cyanophenylboronic acid
분자식: C7H6BNO2
분자량: 146.94

이름 및 동의어

2-Cyanophenylboronic acid138642-62-3DTXSID00370391RefChem:86584DTXCID20321426604-090-8(2-cyanophenyl)boronic Acid2-Cyanobenzeneboronic AcidBoronic acid, B-(2-cyanophenyl)-MFCD01632208(2-cyanophenyl)boronicAcid2-Cyanophenylboronic acid, >=95.0%

이름 더 보기

2-CyanophenyLAKOS BRN-0034RARECHEM AH PB 02082-BoronobenzonitrilePerampanel Impurity 162-Cyanophenylboric acid2-Cyanophenylboronicacio-CyanophenylboronicAcid

AC-8796BP-11362HY-34469SY001119EN300-121717Z1171974299Boronic acid, (cyanophenyl)-2-(Dihydroxyboranyl)Benzonitrile

데이터베이스 식별자

CAS: 138642-62-3
PubChem CID: 2734610
DTXSID: DTXSID00370391
UNII: 62Y33C8JKZ
EC Number: 604-090-8
Nikkaji: J2.135.499F

물성

구조 계산 물성

극성 표면적: 64.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 175

물리화학적 성질

녹는점: 240 °C · 240 °C (dec.) (lit.)
끓는 점: 376.4 · 376.4±44.0 °C(Predicted)
밀도: 1.25 · 1.25±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됩니다.
산도 계수 (pKa): 7.98 · 7.98±0.58(Predicted)
물리적 상태: 가루
색상: 미색에서 크림색까지
InChI: InChI=1S/C7H6BNO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,10-11H
InChIKey: NPLZNDDFVCGRAG-UHFFFAOYSA-N
SMILES: B(C1=CC=CC=C1C#N)(O)O

화학적 성질

off-white to cream powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (14%): 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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (14%)

안전 데이터

wgk: 3
ridadr: 3439
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-37/39-36
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도2-Cyanophenylboronic Acid is used in the synthesis of pyridine inhibitors of TAK1. Also participates in the discovery and synthesis of 1,2,4-triazoles as novel allosteric valosine containing protein (VCP) inhibitors. VCP is found highly abundant in various tumor types allowing for a potential target in cancer therapy.