기본 정보
- 표준 SMILES
NCc1ccc(O)cc1- InChIKey
RQJDUEKERVZLLU-UHFFFAOYSA-N- 분자식
- C7H9NO
- 평균 분자량
- 123.15 g/mol
- 단동위원소 질량
- 123.06841391
개요
4-Hydroxybenzylamine is an aromatic amine.
이름 및 식별자
- 우선 이름
- 4-Hydroxybenzylamine
- IUPAC
- 4-(aminomethyl)phenol
- 현지명
- 4-하이드록시벤질아민
- 영어명
- 4-Hydroxybenzylamine
- 분자식
- C7H9NO
- 분자량
- 123.15
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
696-60-6- PubChem CID
- 97472
- DTXSID
DTXSID00219872- ChEMBL
CHEMBL202519- ChEBI
CHEBI:173335- UNII
- 7J7F85B7BI
- EC Number
- 671-027-9
- Nikkaji
- J765.581I
물성
구조 계산 물성
- XLogP
- 0
- 극성 표면적
- 46.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 77
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 123 · 123-128 °C
- 끓는 점
- 262.4 · 262.4±15.0 °C(Predicted)
- 밀도
- 1.141 · 1.141±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- 용해도
- DMSO(약간 용해됨), 물(약간 용해됨, 가열)
- 산도 계수 (pKa)
- 8.93 · 8.93±0.26(Predicted)
- 물리적 상태
- 가루
- 색상
- 황백색에서 연한 노란색
- InChI
- InChI=1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5,8H2
- InChIKey
- RQJDUEKERVZLLU-UHFFFAOYSA-N
- SMILES
- C1(O)=CC=C(CN)C=C1
- LogP
- 0.35 · 0.350 (est)
화학적 성질
4-Hydroxybenzylamine, also known as tyramine and p-hydroxyphenethylamine, is a white or off-white or light green solid. Tyramine, a compound originally isolated from ergot alkaloids and decomposed animal tissues, is an important synthetic drug intermediate.
안전 및 규제
GHS 분류
GHS Classification
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 48 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
안전 데이터
- wgk
- 3
- ridadr
- 2735
- HS 번호
- 29214990
- risk_code
- 34-36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39-24/25
- 위험 등급
- IRRITANT, CORROSIVE
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
응용 분야
개요4-HOBA is an isomer of the isoketal scavenger 2-HOBA that has reduced efficacy as an isoketal scavenger. Unlike 2-HOBA, 4-HOBA has no effect on hypertension induced by angiotensin II in mice. 4-HOBA has been used as a negative control for the activity of 2-HOBA and related compounds in a mouse model of hypertension.
용도4-Hydroxybenzylamine (cas# 696-60-6) is a compound useful in organic synthesis.
제조 방법
Synthesis of 4-Hydroxybenzylamine:Ammonia is passed into 500 ml of ethanol at 10° C. until saturation is reached, 122.1 g=1 mole of p-hydroxybenzaldehyde, 20 g of Raney nickel and 0.1 ml of concentrated sulfuric acid are added and the mixture is stirred in an autoclave for 6 hours at room temperature and under a hydrogen pressure of 100 atmospheres. After releasing the pressure, the catalyst is filtered off and the filtrate is boiled up with active charcoal, filtered and concentrated. The residue is recrystallized from a mixture of ethanol and ether. This gives 104 g (85% of theory), melting point: 104° C.Literature source US04391805
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