4-브로모벤질이소시아네이트98

4-Bromobenzyl isocyanate

HCID 4374617

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 302912-23-8
표준 SMILES: O=C=NCc1ccc(Br)cc1
InChIKey: IXWMDGLNJQNMIO-UHFFFAOYSA-N
분자식: C8H6BrNO
평균 분자량: 212.04 g/mol
단동위원소 질량: 210.96327591

이름 및 식별자

우선 이름: 4-Bromobenzyl isocyanate
IUPAC: 1-bromo-4-(isocyanatomethyl)benzene
현지명: 4-브로모벤질이소시아네이트98
영어명: 4-Bromobenzyl isocyanate 98
분자식: C8H6BrNO
분자량: 212.04

이름 및 동의어

4-Bromobenzyl isocyanate302912-23-8DTXSID50402570RefChem:291100DTXCID80353425625-539-41-Bromo-4-(isocyanatomethyl)benzeneBenzene, 1-bromo-4-(isocyanatomethyl)-MFCD018636814-bromobenzylisocyanateSCHEMBL16479224-Bromobenzyl isocyanate, 98%

이름 더 보기

4-브로모벤질이소시아네이트984-Bromobenzyl isocynate4-Bromobenzyl isocyanate 984-Bromobenzyl isocyanate 98%4-Bromobenzyl isocyanate,1-Bromo-4-(isocyanatomethyl)benzene

IXWMDGLNJQNMIO-UHFFFAOYSA-N1-bromo-4-isocyanatomethyl-benzene1-bromo4-(isocyanatomethyl)benzenel-bromo-4-(isocyanatomethyl)benzeneAS-80828DA-07131EN300-272496G68712

데이터베이스 식별자

CAS: 302912-23-8
PubChem CID: 4374617
DTXSID: DTXSID50402570
EC Number: 625-539-4
Nikkaji: J449.893C

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 157

물리화학적 성질

끓는 점: 266 °C · 266 °C(lit.)
밀도: 1.514 g/mL · 1.514 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.571(lit.)
인화점: 110 °C · >110 °C
저장 조건: 2 · 2-8°C
InChI: 1S/C8H6BrNO/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
InChIKey: IXWMDGLNJQNMIO-UHFFFAOYSA-N
SMILES: Brc1ccc(CN=C=O)cc1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
ridadr: UN 2206PSN1B 6.1 / PGIII
risk_code: 20/21/22-36-42
hazard_code: Xn
safety_code: 26-36/37/39-45
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Sens. 1
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 1건

일반 설명4-Bromobenzyl isocyanate (Br-BIC) is an organic building block containing an isocyanate group. Its performance as a polymerizable electrolyte additive to prevent overcharge in lithium ion batteries has been analyzed using various techniques.