CAS 54949-74-5 3,3,4,4,4-Pentafluorobutan-1-ol (HCID 108644)

기본 정보

CAS: 54949-74-5
표준 SMILES: OCCC(F)(F)C(F)(F)F
InChIKey: JPMHUDBOKDBBLG-UHFFFAOYSA-N
분자식: C2F5CH2CH2OH
평균 분자량: 164.07 g/mol
단동위원소 질량: 164.02605588

이름 및 식별자

우선 이름: 3,3,4,4,4-Pentafluorobutan-1-ol
IUPAC: 3,3,4,4,4-pentafluorobutan-1-ol
현지명: 3,3,4,4,4-펜타플루오로부탄-1-OL
영어명: 3,3,4,4,4-Pentafluorobutan-1-ol
분자식: C4H5F5O
분자량: 164.07

이름 및 동의어

3,3,4,4,4-Pentafluorobutan-1-ol54949-74-53,3,4,4,4-pentafluoro-1-Butanol1-Butanol, 3,3,4,4,4-pentafluoro-Fluorotelomer alcohol 2:2DTXSID6068985RefChem:1113367259-405-83,3,4,4,4-pentafluorobutanol-1MFCD034244792:2 fluorotelomer alcohol1H,1H,2H,2H-Pentafuorobutanol; 2-(Perfluoroethyl)ethanol; 3,3,4,4,4-Pentafluorobutanol

이름 더 보기

3,3,4,4,4-펜타플루오로부탄-1-OLPENTAFLUOROBUTANOL-13,3,4,4,4-PENTAFLUOROBUT3,3,4,4,4-Perfluorobutan-1-ol3,3,4,4,4-Pentafluorobutan-1-ol97%3,3,4,4,4-PENTAFLUOROBUTAN-1-OL 94%

EINECS 259-405-81,1,2,2-Tetrahydroperfluoro-1-butanolSCHEMBL448710SCHEMBL4487112:2 FTOHSCHEMBL2872491CHEMBL45411143,3,4,4,4-pentafluorobutanol

데이터베이스 식별자

CAS: 54949-74-5
PubChem CID: 108644
DTXSID: DTXSID6068985
ChEMBL: CHEMBL4541114
EC Number: 259-405-8
Nikkaji: J326.709A

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 2
무거운 원자 수: 10
형식 전하: 0
복잡도: 107

실험 및 물리화학적 성질

PFAS · 6건

PFAS

PFAS -> Fluorotelomer based substances

PFAS -> F-telomer alcohols (FTOH)

PFAS -> Other/unspecified

물리화학적 성질

끓는 점: 83 · 83-85°C
밀도: 1.374 · 1.374±0.06 g/cm3(Predicted)
굴절률: 1.315 · 1.315
용해도: DMSO(적게), 메탄올(약간)에 용해됨
물리적 상태: 액체
산도 계수 (pKa): 14.11 · 14.11±0.10(Predicted)
색상: 투명한
Henry's Law Constant: 5.1 · 5.1×10-2 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI: 1S/C4H5F5O/c5-3(6,1-2-10)4(7,8)9/h10H,1-2H2
InChIKey: JPMHUDBOKDBBLG-UHFFFAOYSA-N
SMILES: FC(CCO)(F)C(F)(F)F
EPA: 1 · 1-Butanol, 3,3,4,4,4-pentafluoro- (54949-74-5)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H225 (25%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.