디플로로벤질(2,4-)알코올

2,4-Difluorobenzyl alcohol

HCID 91867CAS 56456-47-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: OCc1ccc(F)cc1F
InChIKey: NIJZBWHOHNWJBX-UHFFFAOYSA-N
분자식: C7H6F2O
평균 분자량: 144.12 g/mol
단동위원소 질량: 144.03867125

이름 및 식별자

우선 이름: 2,4-Difluorobenzyl alcohol
IUPAC: (2,4-difluorophenyl)methanol
현지명: 디플로로벤질(2,4-)알코올
영어명: 2,4-Difluorobenzyl alcohol
분자식: C7H6F2O
분자량: 144.12

이름 및 동의어

2,4-Difluorobenzyl alcohol56456-47-4(2,4-Difluorophenyl)methanolBenzenemethanol, 2,4-difluoro-2,4-DifluorobenzenemethanolEINECS 260-191-32,4-DIFLUOROBENZYL ALCOHOL 2,4-DIFLUORO-1-(HYDROXYMETHYL)BENZENENIJZBWHOHNWJBX-UHFFFAOYSA-DTXSID70205005RefChem:443581DTXCID30127496260-191-3

이름 더 보기

디플로로벤질(2,4-)알코올벤젠메탄올2,4-디플로로벤젠메탄올2,4-다이플루오로벤질 알코올RARECHEM AL BD 02132,4-Difluorobenzyl a3,4-difluorobenzyl alcoho2,4-DIFLURO BENZYL ALCOHOL2,4-DifluorobenzylAlcohol>2,4-Difluorobenzylalcohol98%(2,4-DIFLUORO-PHENYL)-METHANOL

InChI=1/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2MFCD00009983SVX5XQB2MB2,4-diflouro benzyl alcoholSCHEMBL930242, 4-Difluorobenzyl alcohol24B2,4-Difluorobenzylalcohol

데이터베이스 식별자

CAS: 56456-47-4
PubChem CID: 91867
DTXSID: DTXSID70205005
UNII: SVX5XQB2MB
EC Number: 260-191-3
Nikkaji: J208.422H

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 108

실험 및 물리화학적 성질

Drugs · 2건

Pharmaceuticals -> Metabolite of Dolutegravir

Pharmaceuticals -> Listed in ZINC15

물리화학적 성질

끓는 점: 52 °C · 52 °C
밀도: 1.29 g/mL · 1.29 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.487(lit.)
인화점: 194 °F · 194 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 투명한 액체
산도 계수 (pKa): 13.82 · 13.82±0.10(Predicted)
Specific Gravity: 1.29 · 1.290
색상: Colorless to Light orange to Yellow
BRN: 2501944 · 2501944
InChI: InChI=1S/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
InChIKey: NIJZBWHOHNWJBX-UHFFFAOYSA-N
SMILES: C1(CO)=CC=C(F)C=C1F
NIST: 2 · 2,4-Difluorobenzyl alcohol(56456-47-4)

화학적 성질

CLEAR COLORLESS LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.