4-아미노-3-플루오로페놀(4-아미노-3-플루오르페놀)

4-Amino-3-fluorophenol

HCID 2735919CAS 399-95-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Nc1ccc(O)cc1F
InChIKey: MNPLTKHJEAFOCA-UHFFFAOYSA-N
분자식: C6H6FNO
평균 분자량: 127.12 g/mol
단동위원소 질량: 127.04334203

이름 및 식별자

우선 이름: 4-Amino-3-fluorophenol
IUPAC: 4-amino-3-fluorophenol
현지명: 4-아미노-3-플루오로페놀(4-아미노-3-플루오르페놀)
영어명: 4-Amino-3-fluorophenol
분자식: C6H6FNO
분자량: 127.12

이름 및 동의어

4-Amino-3-fluorophenol399-95-13-Fluoro-4-aminophenol2-Fluoro-4-hydroxyanilinePhenol, 4-amino-3-fluoro-DTXSID60192950EC 402-230-0RefChem:97737DTXCID00115441402-230-04-amino-3-fluoro-phenolMFCD00077452

이름 더 보기

4-아미노-3-플루오로페놀(4-아미노-3-플루오르페놀)4-아미노-3-플루오로페놀4-Amino-3-fL4-AMino-3-fluoBUTTPARK 33\04-79Aminofluorophenol3IFLAB-BB F2108-00454-Amino-3-fluorophen4-Amino-3-fluoropheno

4-Amino-3-fluorphenolRegorafenib Impurity 211009816-75-42-fluoro-4-hydroxy aniline3-fluoro-4-amino-phenol4-amino-3 -fluorophenolSCHEMBL33965SCHEMBL10487115

데이터베이스 식별자

CAS: 399-95-1
PubChem CID: 2735919
DTXSID: DTXSID60192950
EC Number: 402-230-0、640-328-7
Nikkaji: J647.716J

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 46.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 99.1

실험 및 물리화학적 성질

PFASPFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds

물리화학적 성질

녹는점: 135 · 135-137°C
끓는 점: 270.4 · 270.4±25.0 °C(Predicted)
밀도: 1.347 · 1.347±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): 9.23 · 9.23±0.18(Predicted)
물리적 상태: powder to crystal
색상: 밝은 노란색에서 갈색까지
InChI: InChI=1S/C6H6FNO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2
InChIKey: MNPLTKHJEAFOCA-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(N)C(F)=C1

화학적 성질

Dark Brown Solid

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P318, P321, P330, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)

Danger

H301 (22.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory Information · 2건

Hazard Traits - Carcinogenicity

Status: No longer Valid Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4912

Hazard Classes and Categories · 4건

Acute Tox. 4 (100%)

Acute Tox. 3 (22.2%)

Carcinogenicity - category 1B

Carc. 1B

안전 데이터

ridadr: 3077
HS 번호: 29214990
risk_code: 22-43-45-51/53
hazard_code: T,Xi,N
safety_code: 45-53-61
포장분류: III
위험 등급: 9
위험 참고 사항: Toxic

화학 및 산업

용도 및 제조

UsesSubstance listed with specific concentration in tattoo ink and/or permanent make up according to EU Commission Regulation 2020/2081. The concentration limit (by weight) is 0.0005%.

응용 분야 · 1건

개요4-amino-3-fluorophenol, a light yellow to brown power, is the raw material of a kind of application medicine, a pesticidal active substance very widely, is a fluorinated insecticide, Phenoxymethyl acetate esters, and benzo pyrrole ketone herbicide, the intermediate of antibacterial and hair dye, etc. Fluoro substituents in the 4-amino-3-fluorophenol molecule increase the lipophile of the whole molecule greatly, thus adding to the membrane permeability of this molecule so that it is suitable as the active component intermediate of some medicines.