4-Bromobenzyl alcohol (HCID 70119)

이름 및 식별자

우선 이름: 4-Bromobenzyl alcohol
IUPAC: (4-bromophenyl)methanol
영어명: 4-Bromobenzyl alcohol
분자식: C7H7BrO
분자량: 187.03

이름 및 동의어

4-Bromobenzyl alcohol(4-Bromophenyl)methanol873-75-6Para-Bromobenzyl AlcoholDTXSID50236276RefChem:520476DTXCID50158767212-851-7p-Bromobenzyl alcoholBenzenemethanol, 4-bromo-4-bromobenzylalcoholMFCD00004650

이름 더 보기

BrombenzylalcoholRARECHEM AL BD 0075BroMo-benzyl alcohol4-Brom-benzyl alcohol4-BromobenzenemethanolOn broMobenzeneMethanol

CCRIS 5119(4-bromophenyl)-methanol(4-Bromo-phenyl)-methanolEINECS 212-851-7Benzyl alcohol, p-bromo-(4-bromophenyl)methan-1-olSCHEMBL104349CHEMBL184410

데이터베이스 식별자

CAS: 873-75-6
PubChem CID: 70119
DTXSID: DTXSID50236276
ChEMBL: CHEMBL184410
EC Number: 212-851-7
Nikkaji: J149.813D

물성

구조 계산 물성

XLogP: 2
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 77

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.15

물리화학적 성질

녹는점: 75 · 75-77 °C (lit.)
끓는 점: 220.79 °C · 220.79°C (rough estimate)
밀도: 1.3839 · 1.3839 (rough estimate)
증기압: 0.083 Pa · 0.083Pa at 20℃
굴절률: 1.584 · 1.5840 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 1 g/10mL, · 디옥산: 가용성 1g/10mL, 투명하거나 희미하게 혼탁함, 무색 내지 희미한 노란색
산도 계수 (pKa): 14.16 · 14.16±0.10(Predicted)
물리적 상태: 결정 또는 결정성 분말
색상: 흰색에서 약간 베이지색
수용성: 2.31 g/L · 2.31g/L at 20℃
BRN: 1931620 · 1931620
InChI: 1S/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
InChIKey: VEDDBHYQWFOITD-UHFFFAOYSA-N
SMILES: OCc1ccc(Br)cc1
LogP: 1.59 at · 1.59 at 20℃
NIST: 4 · Benzenemethanol, 4-bromo-(873-75-6)

화학적 성질

WHITE TO SLIGHTLY BEIGE CRYSTALS OR CRYST. POWDER

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, 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 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Status: Active Update: 01-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/24696

Benzenemethanol, 4-bromo-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)

안전 데이터

wgk: 3
HS 번호: 29062990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25
위험 참고 사항: Irritant
Hazard Classifications: Aquatic Chronic 3
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야 · 2건

용도4-Bromobenzyl alcohol was used in the synthesis of:hydroxyl end functionalized, substituted polyfluoreneamphiphilic, symmetric rod-coil, triblock copolymer of poly(9,9-didodecylfluorene-2,7-diyl) and poly(hydroxyl ethyl methacrylate)

일반 설명4-Bromobenzyl alcohol undergoes three-component reaction with acetylferrocene and arylboronic acid to give ferrocenyl ketones containing biaryls. It undergoes oxidation reaction in the presence of polyvinylpolypyrrolidone-supported hydrogen peroxide, silica sulfuric acid and ammonium bromide to yield 4-bromobenzaldehyde. It undergoes efficient trimethylsilylation reaction with 1,1,1,3,3,3-hexamethyldisilazane in the presence of catalytic amount of aspartic acid in acetonitrile.