2,3,4,5,6-Pentafluorobenzyl Alcohol (HCID 9923)

개요

2,3,4,5,6-pentafluorobenzyl alcohol is an organofluorine compound that is benzyl alcohol substituted by fluoro groups at positions 2, 3, 4, 5 and 6. It is a member of benzyl alcohols and an organofluorine compound.

이름 및 식별자

우선 이름: 2,3,4,5,6-Pentafluorobenzyl Alcohol
IUPAC: (2,3,4,5,6-pentafluorophenyl)methanol
영어명: 2,3,4,5,6-Pentafluorobenzyl alcohol
분자식: C7H3F5O
분자량: 198.09

이름 및 동의어

2,3,4,5,6-Pentafluorobenzyl alcohol440-60-8(Perfluorophenyl)methanolPentafluorobenzyl alcohol(2,3,4,5,6-Pentafluorophenyl)methanol(Pentafluorophenyl)methanolBenzenemethanol, 2,3,4,5,6-pentafluoro-FYY8AJK1SPNSC-97003CHEBI:44903DTXSID001960135FBzOH

이름 더 보기

(Hydroxymethyl)peRARECHEM AL BD 0017pentaflurobenzenenitrilePENTAFLUOROPHENYLMETHANOLPentafluorobenzylAlcohol>Pentafluorobenzylalcohol,98%N-butyl-7-methyl-6-purinaminePentafluorobenzyl alcohol 98%

RefChem:81228DTXCID10118504207-126-7(Hydroxymethyl)pentafluorobenzeneMFCD00004602NSC 97003Maybridge3_000177BENZYL ALCOHOL, 2,3,4,5,6-PENTAFLUORO-

데이터베이스 식별자

CAS: 440-60-8
PubChem CID: 9923
DTXSID: DTXSID00196013
ChEBI: CHEBI:44903
UNII: FYY8AJK1SP
EC Number: 207-126-7
Nikkaji: J150.865B

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 162

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

녹는점: 37 · 37-38 °C(lit.)
끓는 점: 114 · 114-115 °C60 mm Hg(lit.)
밀도: 1.4485 · 1.4485 (estimate)
인화점: 190 °F · 190 °F
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 13.07 · 13.07±0.10(Predicted)
색상: 하얀색
BRN: 2052669 · 2052669
InChI: InChI=1S/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2
InChIKey: PGJYYCIOYBZTPU-UHFFFAOYSA-N
SMILES: C1(CO)=C(F)C(F)=C(F)C(F)=C1F
NIST: 2 · 2,3,4,5,6-Pentafluorobenzyl alcohol(440-60-8)

화학적 성질

white crystalline mass

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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 50 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information2,3,4,5,6-Pentafluorobenzylalcohol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
rtecs: DP0695000
HS 번호: 29062900
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 36-36/37/39-26-22-24/25
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2,3,4,5,6-Pentafluorobenzyl alcohol was used in the synthesis of pentafluorobenzyloxy substituted metal-free phthalocyanine.

일반 설명Structures of complex of horse liver alchohol dehydrogenase enzyme with 2,3,4,5,6-pentafluorobenzyl alcohol has been investigated by X-ray crystallography.