4-(시아노메틸)벤즈붕산

4-(Cyanomethyl)benzeneboronic acid

HCID 2773342

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 91983-26-5
표준 SMILES: N#CCc1ccc(B(O)O)cc1
InChIKey: YKVMTTIYBSVPEQ-UHFFFAOYSA-N
분자식: C8H8BNO2
평균 분자량: 160.97 g/mol
단동위원소 질량: 161.0648089

이름 및 식별자

우선 이름: 4-(Cyanomethyl)benzeneboronic acid
IUPAC: [4-(cyanomethyl)phenyl]boronic acid
현지명: 4-(시아노메틸)벤즈붕산
영어명: 4-(CYANOMETHYL)BENZENEBORONIC ACID
분자식: C8H8BNO2
분자량: 160.97

이름 및 동의어

4-(Cyanomethyl)benzeneboronic acidRefChem:515702678-983-691983-26-5(4-(Cyanomethyl)phenyl)boronic acid[4-(cyanomethyl)phenyl]boronic Acid4-Cyanomethylphenylboronic acid4-(Cyanomethyl)phenylboronic acid(4-Cyanomethylphenyl)boronic acidMFCD01632200Boronic acid, [4-(cyanomethyl)phenyl]-4-(Cyanomethyl)benzeneboronicacid

이름 더 보기

4-(시아노메틸)벤즈붕산RARECHEM AH PB 01574-Boronophenylacetonitrile4-(Cyanomethyl)benzenebor...4-Cyanomethylbenzeneboronc acid4-(Cyanomethyl)benzeneboronicacid97%4-(Cyanomethyl)benzeneboronicacid,98%4-(Cyanomethyl)benzeneboronic acid 97%Boronic acid, B-[4-(cyanomethyl)phenyl]-

SCHEMBL3637884-cyanomethylphenyl boronic acidDTXSID80378390YKVMTTIYBSVPEQ-UHFFFAOYSA-N4-(cyanomethyl)phenyl boronic acidSBB065905[4-(cyanomethyl)phenyl]-boronic acidAKOS006229617

데이터베이스 식별자

CAS: 91983-26-5
PubChem CID: 2773342
DTXSID: DTXSID80378390
EC Number: 678-983-6
Nikkaji: J1.863.897E

물성

구조 계산 물성

극성 표면적: 64.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 179

물리화학적 성질

녹는점: 138 · 138-142°C
끓는 점: 375.7 · 375.7±44.0 °C(Predicted)
밀도: 1.2 · 1.20±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 8.49 · 8.49±0.10(Predicted)
색상: 흰색에서 밝은 노란색
BRN: 3031323 · 3031323
InChI: 1S/C8H8BNO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,11-12H,5H2
InChIKey: YKVMTTIYBSVPEQ-UHFFFAOYSA-N
SMILES: OB(O)c1ccc(CC#N)cc1

화학적 성질

off-white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302+H312+H332 (33.3%): 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, 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.