CAS 172732-52-4 2-(1,3,2-Dioxaborinan-2-yl)benzonitrile (HCID 3529602)

기본 정보

CAS: 172732-52-4
표준 SMILES: N#Cc1ccccc1B1OCCCO1
InChIKey: REQZFVYFYAZUMG-UHFFFAOYSA-N
분자식: C10H10BNO2
평균 분자량: 187 g/mol
단동위원소 질량: 187.0804587

이름 및 식별자

우선 이름: 2-(1,3,2-Dioxaborinan-2-yl)benzonitrile
IUPAC: 2-(1,3,2-dioxaborinan-2-yl)benzonitrile
현지명: 2-(1,3,2-디옥사보롤란-2-YL)벤조니트릴
영어명: 2-(1,3,2-Dioxaborolan-2-yl)benzonitrile
분자식: C10H10BNO2
분자량: 187

이름 및 동의어

172732-52-42-(1,3,2-dioxaborinan-2-yl)benzonitrileDMQ5GE4UM8DTXSID80393361RefChem:1060605DTXCID70344221691-968-92-Cyanophenylboronic acid 1,3-propanediol esterBenzonitrile, 2-(1,3,2-dioxaborinan-2-yl)-MFCD040390122-(2-Cyanophenyl)-1,3,2-dioxaborinane2-CYANOPHENYLBORONIC ACID,1,3-PROPANEDIOL

이름 더 보기

2-(1,3,2-디옥사보롤란-2-YL)벤조니트릴AKOS BRN-0170Perampanel Impurity 3Perampanel Intermediate 42-(1,3,2-Dioxaborinan-2-yl)boronic acid 1,3-propanedioL2-(1,3,2-Dioxaborin-2-yl)benzonitrile2-(1,3,2-Dioxaborolan-2-yl)benzonitrile

2-Cyanophenylboronic acid 1,3-propanediol cyclic ester2-Cyanophenylboronic acid 13-propanediol cyclic ester2-CYANOPHENYLBORONIC ACID, 1,3-PROPANEDIOL CYCLIC ESTERBenzonitrile,2-(1,3,2-dioxaborinan-2-yl)-2-(1,3,2-Dioxaborinan-2-yl)benzonitrile;2-Cyanophenylboronic acid propanediol ester2-CYANOBENZENEBORONIC ACID 1,3-PROPANEDIOL ESTERPerampanel intermediate

데이터베이스 식별자

CAS: 172732-52-4
PubChem CID: 3529602
DTXSID: DTXSID80393361
UNII: DMQ5GE4UM8
EC Number: 691-968-9
Nikkaji: J1.762.204H

물성

구조 계산 물성

극성 표면적: 42.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 232

물리화학적 성질

녹는점: 46 · 46-56 °C(lit.)
끓는 점: 372.4 · 372.4±25.0 °C(Predicted)
밀도: 1.13 · 1.13±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
색상: 하얀색
안정성: 흡습성
InChI: 1S/C10H10BNO2/c12-8-9-4-1-2-5-10(9)11-13-6-3-7-14-11/h1-2,4-5H,3,6-7H2
InChIKey: REQZFVYFYAZUMG-UHFFFAOYSA-N
SMILES: N#Cc1ccccc1B2OCCCO2

화학적 성질

White powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.

Warning

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationREACH registered substance: 2-(1,3,2-dioxaborinan-2-yl)benzonitrile (EC: 691-968-9)

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

wgk: 3
tsca: No
ridadr: 3439
HS 번호: 2931900090
risk_code: 20/21/22-36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
위험 참고 사항: Irritant
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야 · 1건

용도2-(2-Cyanophenyl)-1,3,2-dioxaborinane is used in the synthesis of AMPA receptor antagonists in the treatment of neurological diseases causing dysfunction of glutamatergic neurotransmission. Also used in the small scale synthesis of Perampanel (P285520), an AMPA receptor antagonist.