o-Chloranil

HCID 73252CAS 2435-53-2

기본 정보

표준 SMILES: O=C1C(=O)C(Cl)=C(Cl)C(Cl)=C1Cl
InChIKey: VRGCYEIGVVTZCC-UHFFFAOYSA-N
분자식: C6Cl4O2
평균 분자량: 245.9 g/mol
단동위원소 질량: 243.86523996

이름 및 식별자

우선 이름: o-Chloranil
IUPAC: 3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-dione
영어명: Tetrachloro-o-benzoquinone
분자식: C6Cl4O2
분자량: 245.88

이름 및 동의어

o-Chloranil2435-53-2Tetrachloro-O-benzoquinone3,4,5,6-Tetrachloro-1,2-benzoquinone2-Chloranil3,5-Cyclohexadiene-1,2-dione, 3,4,5,6-tetrachloro-QN2NZL16NGNSC-403503DTXSID90883844RefChem:468197DTXCID501021490219-424-4

이름 더 보기

o-Chloranil,98%ChloranillicAcidGr

3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-dioneTetrachloro-1,2-benzoquinoneo-ChloroanilTetrachloro-o-quinoneIsochloranilMFCD000016463,4,5,6-Tetrachloro-o-benzoquinoneortho-Chloranil

데이터베이스 식별자

CAS: 2435-53-2
PubChem CID: 73252
DTXSID: DTXSID90883844
ChEMBL: CHEMBL364729
UNII: QN2NZL16NG
EC Number: 219-424-4
Nikkaji: J44.221F

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 34.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 305

실험 및 물리화학적 성질

SpringerMaterials PropertiesSchoenflies notation

물리화학적 성질

녹는점: 126 · 126-129 °C(lit.)
끓는 점: 164.7 · 164.7±40.0 °C(Predicted)
밀도: 1.7462 · 1.7462 (estimate)
저장 조건: 2 · 2-8°C
용해도: almost transparency in Methanol
물리적 상태: 미세 결정성 분말
색상: 진한 붉은색
수용성: 불용성
BRN: 1309782 · 1309782
InChI: 1S/C6Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChIKey: VRGCYEIGVVTZCC-UHFFFAOYSA-N
SMILES: ClC1=C(Cl)C(=O)C(=O)C(Cl)=C1Cl
NIST: 3 · 3,5-Cyclohexadiene-1,2-dione, 3,4,5,6-tetrachloro-(2435-53-2)
EPA: o-Chloranil (2435-53-2)

화학적 성질

bordeaux fine crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: 2811
HS 번호: 29147090
risk_code: 36/37/38-50/53-36/38-20
hazard_code: Xi,N,Xn
safety_code: 26-36-61-60-37-22
포장분류: III
위험 등급: 8
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information3,5-Cyclohexadiene-1,2-dione, 3,4,5,6-tetrachloro-: ACTIVE

응용 분야

용도o-Chloranil is used as a reagent in the synthesis of fused triazolotriazines and triazolotriazepines which exhibit antibacterial activity. Also used as a reagent in the synthesis of nickel diimine catecholate charge-transfer complexes.