CAS 821-10-3 1,4-Dichloro-2-butyne (HCID 13182)

기본 정보

CAS: 821-10-3
표준 SMILES: ClCC#CCCl
InChIKey: RCHDLEVSZBOHOS-UHFFFAOYSA-N
분자식: C4H4Cl2
평균 분자량: 122.98 g/mol
단동위원소 질량: 121.9690055

이름 및 식별자

우선 이름: 1,4-Dichloro-2-butyne
IUPAC: 1,4-dichlorobut-2-yne
현지명: 디클로로(1,4-)-2-부틴
영어명: 1,4-Dichloro-2-butyne
분자식: C4H4Cl2
분자량: 122.98

이름 및 동의어

1,4-DICHLORO-2-BUTYNE821-10-32-Butyne, 1,4-dichloro-EINECS 212-474-8NSC 30603BRN 0635740AI3-269304-01-00-00973 (Beilstein Handbook Reference)DTXSID00611651,4Dichlorobutyne1,4Dichlorobut2yne2Butyne, 1,4dichloro

이름 더 보기

디클로로(1,4-)-2-부틴1,4-다이클로로-2-부티네DK925DKSI002DKFELEX0248Dichlorobutyne1,4-Dichlorbut-2-in1,4-dichloro-2-butyn1,4-dichloro-1-butyne1,4-dichlorobut-1-yne

RefChem:73228DTXCID0048264RCHDLEVSZBOHOS-UHFFFAOYSA-N1,4-Dichlorobut-2-yne1,4-DichlorobutyneC4H4Cl2MFCD000009811,4-dichloro-but-2-yne

데이터베이스 식별자

CAS: 821-10-3
PubChem CID: 13182
DTXSID: DTXSID0061165
UNII: 9QW8CV4W9J
EC Number: 212-474-8
Nikkaji: J2.114H

물성

구조 계산 물성

XLogP: 2
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 0
회전 가능 결합 수: 0
무거운 원자 수: 6
형식 전하: 0
복잡도: 66

실험 및 물리화학적 성질

Vapor Pressure1.86 [mmHg]

Physical DescriptionColorless or pale yellow liquid; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 162 · 162-165 °C
끓는 점: 165 · 165-168 °C (lit.)
밀도: 1.258 g/mL · 1.258 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.505(lit.)
인화점: 320 °F · 320 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 기름
색상: 투명 무색
BRN: 635740 · 635740
InChI: 1S/C4H4Cl2/c5-3-1-2-4-6/h3-4H2
InChIKey: RCHDLEVSZBOHOS-UHFFFAOYSA-N
SMILES: ClCC#CCCl
NIST: 2 · 2-Butyne, 1,4-dichloro-(821-10-3)
EPA: 1 · 1,4-Dichloro-2-butyne (821-10-3)

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 45 reports by companies from 8 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

Regulatory Information1,4-Dichloro-2-butyne: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn irritant; Causes lachrymation; [Alfa Aesar MSDS] See Dichloroacetylene.

Hazard Classes and Categories · 2건

Acute Tox. 3 (11.1%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (95.6%)

Acute toxicity (Oral) - Category 3

독성 정보

Adverse EffectsLacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears.

규제 정보

화학 및 산업

용도 및 제조

General Manufacturing Information2-Butyne, 1,4-dichloro-: ACTIVE

응용 분야

용도1,4-Dichloro-2-butyne used in the synthesis of 1,4-disubstituted 1,2,3-triazoles. Also, it is used in the approach of the 20S-camptothecin family of antitumor agents.

제조 방법 · 1건

1,4-Dichloro-2-butyne could be conveniently prepared by treating 1,4-butynediol with Thionyl Chloride. However, as a precautionary measure, the medium is diluted with CH2Cl2 and cooled to 30°C before adding thionyl chloride to avoid hazards associated with the exothermicity of the reaction.