o-Aminophenethyl alcohol

HCID 79282CAS 5339-85-5

기본 정보

표준 SMILES: Nc1ccccc1CCO
InChIKey: ILDXSRFKXABMHH-UHFFFAOYSA-N
분자식: C8H11NO
평균 분자량: 137.18 g/mol
단동위원소 질량: 137.08406397

이름 및 식별자

우선 이름: o-Aminophenethyl alcohol
IUPAC: 2-(2-aminophenyl)ethanol
영어명: 2-Aminophenethanol
분자식: C8H11NO
분자량: 137.18

이름 및 동의어

2-(o-Aminophenyl)ethanolo-Aminophenethyl alcoholPhenethyl alcohol, o-amino-NSC 3572EINECS 226-275-9AI3-18009DTXSID20201557RefChem:855193DTXCID50124048226-275-92-(2-Aminophenyl)ethanol5339-85-5

이름 더 보기

O-phenyl ethanol2-AminophenethyL2-Aminophenylethanol2-aminobenzeneethanol2-amino-benzeneethano2-aminophenethyl alcoh

2-Aminophenethyl alcohol2-AminophenethanolBenzeneethanol, 2-amino-2-(2-aminophenyl)ethan-1-ol2-amino-phenethylalcohol2-AminolphenethyalcoholMFCD000077542-Anilin-athanol

데이터베이스 식별자

CAS: 5339-85-5
PubChem CID: 79282
DTXSID: DTXSID20201557
ChEMBL: CHEMBL4095436
UNII: AHK3C7XLR6
EC Number: 226-275-9
Nikkaji: J28.545E

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 46.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 10
형식 전하: 0
복잡도: 95.3

물리화학적 성질

녹는점: 140 · 140-145 °C
끓는 점: 147 · 147-148 °C/3.5 mmHg (lit.)
밀도: 1.045 g/mL · 1.045 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.588(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태: 투명한 액체
산도 계수 (pKa): 14.81 · 14.81±0.10(Predicted)
색상: Light yellow to Yellow to Orange
InChI: InChI=1S/C8H11NO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6,9H2
InChIKey: ILDXSRFKXABMHH-UHFFFAOYSA-N
SMILES: C1(CCO)=CC=CC=C1N
NIST: 2 · Benzeneethanol, 2-amino-(5339-85-5)

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 1.4% (1 of 70) of reports.

Warning

H302 (40%): 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 70 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (40%)

안전 데이터

wgk: 3
HS 번호: 2922190090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-Aminophenethyl alcohol was used in the synthesis of:indole derivativesN-(cyanothioformyl)indolinedihydro-3,1-benzoxazepine

일반 설명2-Aminophenethyl alcohol undergoes one-pot cyclization with carboxylic acids in the presence of PPh3, CCl4 and NEt3 to yield N-acyl indolines.