α-(아미노메틸)-4-플루오로벤질알코올

2-Amino-1-(4-fluorophenyl)ethan-1-ol

HCID 9827CAS 456-05-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: NCC(O)c1ccc(F)cc1
InChIKey: LPKXWVNNGWDLMT-UHFFFAOYSA-N
분자식: C8H10FNO
평균 분자량: 155.17 g/mol
단동위원소 질량: 155.07464216

이름 및 식별자

우선 이름: 2-Amino-1-(4-fluorophenyl)ethan-1-ol
IUPAC: 2-amino-1-(4-fluorophenyl)ethanol
현지명: α-(아미노메틸)-4-플루오로벤질알코올
영어명: α-(Aminomethyl)-4-fluorobenzyl alcohol
분자식: C8H10FNO
분자량: 155.17

이름 및 동의어

2-amino-1-(4-fluorophenyl)ethan-1-olRefChem:463170825-674-0456-05-32-amino-1-(4-fluorophenyl)ethanolBenzenemethanol, a-(aminomethyl)-4-fluoro-MFCD08056632alpha-(Aminomethyl)-4-fluorobenzyl alcohol2-Amino-1-(4-fluorophenyl)-1-ethanolalpha-(Aminomethyl)-4-fluorobenzenemethanol4-fluoro-phenylethanolamineBENZENEMETHANOL,|A-(AMINOMETHYL)-4-FLUORO-

이름 더 보기

α-(아미노메틸)-4-플루오로벤질알코올2-AMino-1-(4-fluorophenyl)ethanol HClα-(Aminomethyl)-4-fluorobenzyl alcoholɑ-(aminomethyl)-4-fluorobenzyl alcoholBENZENEMETHANOL, α-(AMINOMETHYL)-4-FLUORO-2-Amino-1-(4-fluorophenyl)ethan-1-ol, 4-Fluoro-beta-hydroxyphenethylamine

SCHEMBL297244SCHEMBL8336867DTXSID00274502LPKXWVNNGWDLMT-UHFFFAOYSA-Np-FLUOROPHENYLALANINE_met006SBB0870702-amino-1-(4-fluoro-phenyl)-ethanolAKOS000123727

데이터베이스 식별자

CAS: 456-05-3
PubChem CID: 9827
DTXSID: DTXSID00274502
EC Number: 825-674-0
Nikkaji: J69.016C

물성

구조 계산 물성

XLogP: 0.2
극성 표면적: 46.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 113

실험 및 물리화학적 성질

Collision Cross Section128.72 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 60 · 60~63℃
끓는 점: 287.4 · 287.4±25.0 °C(Predicted)
밀도: 1.208 · 1.208±0.06 g/cm3(Predicted)
저장 조건: Store at Room Tem.
산도 계수 (pKa): 11.97 · 11.97±0.35(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.