2,4-디클로로벤질이소시아네이트

2,4-Dichlorobenzyl isocyanate

HCID 4612708

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 19654-32-1
표준 SMILES: O=C=NCc1ccc(Cl)cc1Cl
InChIKey: FUIUATRKBRZCQD-UHFFFAOYSA-N
분자식: C8H5Cl2NO
평균 분자량: 202.03 g/mol
단동위원소 질량: 200.9748192

이름 및 식별자

우선 이름: 2,4-Dichlorobenzyl isocyanate
IUPAC: 2,4-dichloro-1-(isocyanatomethyl)benzene
현지명: 2,4-디클로로벤질이소시아네이트
영어명: 2,4-DICHLOROBENZYL ISOCYANATE
분자식: C8H5Cl2NO
분자량: 202.04

이름 및 동의어

2,4-Dichlorobenzyl isocyanate19654-32-1DTXSID50404877RefChem:246338DTXCID70355731625-504-32,4-dichloro-1-(isocyanatomethyl)benzene2,4-dichlorobenzylisocyanateSCHEMBL785031SCHEMBL30438794FUIUATRKBRZCQD-UHFFFAOYSA-N2,4-Dichlorobenzyl isocyanate, 98%

이름 더 보기

2,4-디클로로벤질이소시아네이트2,4-Dichlorobenzyl isocyanate 98%Benzene, 2,4-dichloro-1-(isocyanatomethyl)-

AKOS0158913032,4-dichloro-1-isocyanatomethyl-benzeneDB-065911G77514EN300-1968009

데이터베이스 식별자

CAS: 19654-32-1
PubChem CID: 4612708
DTXSID: DTXSID50404877
EC Number: 625-504-3

물성

구조 계산 물성

XLogP: 4.2
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 191

물리화학적 성질

끓는 점: 273 °C · 273 °C (lit.)
밀도: 1.388 g/mL · 1.388 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.565(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C
물리적 상태: 결정성 분말
색상: 흰색에서 노란색, 연한 갈색까지
InChI: 1S/C8H5Cl2NO/c9-7-2-1-6(4-11-5-12)8(10)3-7/h1-3H,4H2
InChIKey: FUIUATRKBRZCQD-UHFFFAOYSA-N
SMILES: Clc1ccc(CN=C=O)c(Cl)c1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
ridadr: UN 2206 6.1/PG 3
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야

용도2,4-Dichlorobenzyl isocyanate may be used in the preparation of N-(2,5-dichlorobenzyl)-1-(4-methoxybenzyl)-4,5-dihydro-1H-imidazol-2-amine.

일반 설명2,4-Dichlorobenzyl isocyanate, also known as 2,4-dichloro-1-(isocyanatomethyl)benzene, is an organic building block containing an isocyanate group.