헥사클로로부타디엔

Hexachlorobutadiene

HCID 6901CAS 87-68-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
InChIKey: RWNKSTSCBHKHTB-UHFFFAOYSA-N
분자식: C4Cl6
평균 분자량: 260.8 g/mol
단동위원소 질량: 257.813116

이름 및 식별자

우선 이름: Hexachlorobutadiene
IUPAC: 1,1,2,3,4,4-hexachlorobuta-1,3-diene
현지명: 헥사클로로부타디엔
영어명: Hexachloro-1,3-butadiene
분자식: C4Cl6
분자량: 260.76

이름 및 동의어

HEXACHLORO-1,3-BUTADIENEHexachlorobutadiene87-68-3PerchlorobutadieneHexachlorobuta-1,3-dieneHCBD1,1,2,3,4,4-hexachlorobuta-1,3-dieneDolen-purHexachlorbutadiene1,3-Butadiene, 1,1,2,3,4,4-hexachloro-1,3-HexachlorobutadieneHexachlor-1,3-butadien

이름 더 보기

헥사클로로-1,3-뷰타디엔헥사클로로부타디엔헥사클로로-1,3-부타디엔퍼클로로부타디엔c46Butadiene, hexachloro-C 46TripeneHexachL

RCRA waste number U1281,1,2,3,4,4-Hexachloro-1,3-butadienePerchloro-1,3-butadieneDTXSID7020683GP-40-66:120CQ8AAO9MO1NSC-3701DTXCID10683

데이터베이스 식별자

CAS: 87-68-3
PubChem CID: 6901
DTXSID: DTXSID7020683
ChEMBL: CHEMBL389950
ChEBI: CHEBI:5691
UNII: CQ8AAO9MO1
EC Number: 201-765-5
Nikkaji: J3.541F

물성

구조 계산 물성

XLogP: 4.8
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 0
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 160

물리화학적 성질

녹는점: -19 °C · -19 °C
끓는 점: 210 · 210-220 °C(lit.)
밀도: 1.68 · 1.68
증기압: 0.2 mm · 0.2 mm Hg ( 20 °C)
굴절률: 20 · n20/D 1.555(lit.)
인화점: 210 · 210-220°C
저장 조건: 4 °C · +4°C
용해도: 에탄올과 에테르에 용해됨(US EPA, 1985)
물리적 상태: 액체, 투명
냄새: 희미한 테레빈유 냄새
수용성: 4.78 at · (mg/L):4.78 at 25 °C (shake flask-LSC, Banerjee et al., 1980) 4 at 20–25 °C (Geyer et al., 1980)
Merck: 14 · 14,4678
BRN: 1766570 · 1766570
Henry's Law Constant: 3.55 · 3.55, 5.87, 6.90, 10.5, and 15.3 at 2.0, 6.0, 10.0, 18.0, and 25.0 °C, respectively (EPICS-SPME, Dewulf et al., 1999)
Dielectric constant: 2.6 · 2.6(Ambient)
안정성: 안정적인. 고무, 산화제와 호환되지 않습니다.
InChI: 1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10
InChIKey: RWNKSTSCBHKHTB-UHFFFAOYSA-N
SMILES: Cl\C(Cl)=C(Cl)/C(Cl)=C(\Cl)Cl
표면장력: 36 mN/m · 36mN/m at 20°C
EPA: Hexachlorobutadiene (87-68-3)

화학적 성질

colourless liquid (typical odour recognition threshold:

안전 및 규제

안전 데이터

OEB: C
OEL: TWA: 0.02 ppm (0.24 mg/m3) [skin]
wgk: 3
tsca: TSCA listed
rtecs: EJ0700000
ridadr: UN 2279
독성: LD50 in male, female mice, rats (mg/kg): 105, 76, 216, 175 i.p.; 80, 65, 250, 270 orally (Gradiski)
HS 번호: 29032990
risk_code: 24/25-34-40-50/53-39/23/24/25-23/24/25-11
hazard_code: T,N,F
safety_code: 26-36/37/39-45-61-60-36/37-16-7
포장분류: III
위험 등급: 6.1
기존화학 물질: KE-05-0685
Hazard Classifications: Acute Tox. 2 DermalAcute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Carc. 2Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
유해 물질 데이터: 87-68-3(Hazardous Substances Data)
중점관리물질 필터링: 별표2-23

화학 및 산업

응용 분야 · 3건

개요Hexachlorobutadiene was first synthesized in 1877 by chlorination of hexyl iodide. It is an industrial by-product of tetrachloroethylene, trichloroethylene, and perchloroethylene production.

용도Hexachloro-1,3-butadiene is used as an urinary biomarker as a tool for early screening of potential kidney toxicity. Hexachloro-1,3-butadiene (HCBD) causes kidney injury.

일반 설명A colorless liquid with a mild odor. Insoluble in water and denser than water. Nonflammable. May be toxic by ingestion or inhalation. Used as a solvent and heat transfer fluid.