4-(펜타플루오로설파닐)페놀

4-Hydroxyphenylsulfur pentafluoride

HCID 2779203

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 774-94-7
표준 SMILES: Oc1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: XHJLGVIUMCBMHL-UHFFFAOYSA-N
분자식: C6H5F5OS
평균 분자량: 220.16 g/mol
단동위원소 질량: 219.99812688

이름 및 식별자

우선 이름: 4-Hydroxyphenylsulfur pentafluoride
IUPAC: 4-(pentafluoro-λ6-sulfanyl)phenol
현지명: 4-(펜타플루오로설파닐)페놀
영어명: 4-(Pentafluorosulfanyl)phenol
분자식: C6H5F5OS
분자량: 220.16

이름 및 동의어

4-Hydroxyphenylsulfur pentafluorideRefChem:524068689-990-9774-94-74-(Pentafluorothio)phenol4-(PENTAFLUOROSULFANYL)PHENOL4-Hydroxyphenylsulphur pentafluoride4-(pentafluoro-lambda6-sulfanyl)phenol4-(Pentafluorosulfur)phenolMFCD03788516Sulfur,pentafluoro(4-hydroxyphenyl)-, (OC-6-21)- (9CI)4-(Pentafluoro-lambda~6~-sulfanyl)phenol

이름 더 보기

4-(펜타플루오로설파닐)페놀4-(pentafluoro-4-Pentafluorosulfur phenol4-HydroxyphenylsulphurpentafluoridePENTAFLUORO-(4-HYDROXYPHENYL)-SULFUR4-(pentafluoro-λsup6sup-sulfanyl)phenolSulfur, pentafluoro(4-hydroxyphenyl)-, (OC-6-21)-

4-PentafluorosulfanylphenolSCHEMBL50457SCHEMBL5178774-(pentafluoro--sulfanyl)phenolDTXSID70381318XHJLGVIUMCBMHL-UHFFFAOYSA-N4-(pentafluoro-l6-sulfaneyl)phenolp-hydroxyphenyl sulfur pentafluoride

데이터베이스 식별자

CAS: 774-94-7
PubChem CID: 2779203
DTXSID: DTXSID70381318
EC Number: 689-990-9
Nikkaji: J2.774.196G

물성

구조 계산 물성

XLogP: 4.8
극성 표면적: 21.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 200

물리화학적 성질

녹는점: 104 · 104-105 °C
산도 계수 (pKa): 8.08 · 8.08±0.13(Predicted)
Henry's Law Constant: 4 · 4.0×101 mol/(m3Pa) at 25℃, Ebert et al. (2023)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

HS 번호: 2930909899
hazard_code: Xi
위험 참고 사항: Irritant

화학 및 산업

응용 분야 · 1건

용도Synthesis of hexylamides using fluorine derivatives as intermediate active esters. Various non-metallic derivatives of pentafluorothiophenol, containing sulfur bonded to boron, carbon, silicon, germanium, phosphorus, arsenic, antimony, sulfur, and chlorine, can be prepared.