4-(Bromomethyl)phenylboronic acid

HCID 2735593CAS 68162-47-0

기본 정보

표준 SMILES: OB(O)c1ccc(CBr)cc1
InChIKey: PDNOURKEZJZJNZ-UHFFFAOYSA-N
분자식: C7H8BBrO2
평균 분자량: 214.85 g/mol
단동위원소 질량: 213.980072

이름 및 식별자

우선 이름: 4-(Bromomethyl)phenylboronic acid
IUPAC: [4-(bromomethyl)phenyl]boronic acid
영어명: 4-(Bromomethyl)phenylboronic acid
분자식: C7H8BBrO2
분자량: 214.85

이름 및 동의어

68162-47-04-(Bromomethyl)phenylboronic acidDTXSID20370818RefChem:288635DTXCID90321852627-358-64-bromomethylphenylboronic acid(4-(Bromomethyl)phenyl)boronic acid[4-(bromomethyl)phenyl]boronic Acid4-(bromomethyl)benzeneboronic acidMFCD01318113(4-bromomethylphenyl)boronic acid

이름 더 보기

RARECHEM AH PB 0061p-Boronobenzyl bromide4-Bromomethylphenylboronicα-Bromo-p-tolueneboronic acid4-(Bromomethyl)phenylboronicaciP-(BROMOMETHYL)PHENYLBORONIC ACID4-BROMOMETHYLPHENYLBORONIC ACID 85+%

SCHEMBL402564-Bromomethylbenzeneboronic acid4-bromomethylphenyl boronic acidAKOS015836208CS-W000960EN300-1502544-Boronobenzyl bromideBoronic acid, [4-(bromomethyl)phenyl]-

데이터베이스 식별자

CAS: 68162-47-0
PubChem CID: 2735593
DTXSID: DTXSID20370818
EC Number: 627-358-6
Nikkaji: J1.694.615J

물성

구조 계산 물성

극성 표면적: 40.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 113

물리화학적 성질

녹는점: 173 · 173-177 °C
끓는 점: 343.1 · 343.1±44.0 °C(Predicted)
밀도: 1.57 · 1.57±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 결정성 분말
산도 계수 (pKa): 8.51 · 8.51±0.17(Predicted)
색상: 하얀색
BRN: 3030979 · 3030979
안정성: 수용액에서 불안정함
InChI: InChI=1S/C7H8BBrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,10-11H,5H2
InChIKey: PDNOURKEZJZJNZ-UHFFFAOYSA-N
SMILES: B(C1=CC=C(CBr)C=C1)(O)O

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (89.1%)

안전 데이터

wgk: 3
HS 번호: 29319090
risk_code: 22-36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36/37-36-36/37/39-22
포장분류: II
위험 등급: 8
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Reactant involved in:• ;Design of boronic acid-based autotaxin inhibitors1• ;Synthesis of boronated phosphonium salts2• ;Studies of incorporation of boronic acid groups to enhance gene transfection capability2• ;Investigations of the effect of boronic acid-positioning in optical glucose-sensing ensemble3

일반 설명May contain varying amounts of anhydride