2,5-Dichlorobenzenethiol

HCID 79965CAS 5858-18-4

기본 정보

표준 SMILES: Sc1cc(Cl)ccc1Cl
InChIKey: QIULLHZMZMGGFH-UHFFFAOYSA-N
분자식: C6H4Cl2S
평균 분자량: 179.07 g/mol
단동위원소 질량: 177.94107649

이름 및 식별자

우선 이름: 2,5-Dichlorobenzenethiol
IUPAC: 2,5-dichlorobenzenethiol
영어명: 2,5-DICHLOROTHIOPHENOL
분자식: C6H4Cl2S
분자량: 179.07

이름 및 동의어

2,5-Dichlorobenzenethiol2,5-DichlorothiophenolBenzenethiol, 2,5-dichloro-EINECS 227-486-9NSC 49350DTXSID6064034RefChem:82807DTXCID3042425227-486-9QIULLHZMZMGGFH-UHFFFAOYSA-N5858-18-42,5-dichlorobenzene-1-thiol

이름 더 보기

Dichlorobenzenthiol,97%2,5-Dichlorobenzenthiol2,5-dichloro-benzenethio2,5-Dichloro Thipphenole2,5-Dichlorothiophenol,98%2,5-Dichlorothiophenol 98%

2,5-Dichloro thiophenolThiophenol, 2,5-dichloro-MFCD00004831Thiophenol,5-dichloro-NSC49350NSC-493502,5-Dichlorobenzenethiol, 98%AKOS001387664

데이터베이스 식별자

CAS: 5858-18-4
PubChem CID: 79965
DTXSID: DTXSID6064034
UNII: X728LGW6N4
EC Number: 227-486-9
Nikkaji: J28.457B

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 97.1

물리화학적 성질

녹는점: 22 · 22-25°C
끓는 점: 112 · 112-116 °C/50 mmHg (lit.)
밀도: 1.3905 · 1.3905 (estimate)
굴절률: 1.62 · 1.62
인화점: 230 °F · >230 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: powder to lump to clear liquid
산도 계수 (pKa): 5.12 · 5.12±0.48(Predicted)
색상: White or Colorless to Light yellow
BRN: 2042866 · 2042866
InChI: 1S/C6H4Cl2S/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
InChIKey: QIULLHZMZMGGFH-UHFFFAOYSA-N
SMILES: Sc1cc(Cl)ccc1Cl
NIST: 2 · Benzenethiol, 2,5-dichloro-(5858-18-4)
EPA: 2 · Benzenethiol, 2,5-dichloro- (5858-18-4)

화학적 성질

clear colorless to yellow liquid after melting

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (14.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (14.6%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 2810 6.1/PG 3
HS 번호: 29309090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
포장분류: III
위험 등급: IRRITANT, STENCH
위험 참고 사항: Harmful/Stench
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzenethiol, 2,5-dichloro-: ACTIVE

응용 분야

용도2,5-Dichlorobenzenethiol may be used in the synthesis of radiolabeled alkyl aryl ethers and sulphides via phase transfer catalysis and chlorinated biphenyl methylsulfonyl metabolites.