CAS 399-95-1 4-Amino-3-fluorophenol (HCID 2735919)

基本情報

CAS: 399-95-1
標準SMILES: Nc1ccc(O)cc1F
InChIKey: MNPLTKHJEAFOCA-UHFFFAOYSA-N
分子式: C6H6FNO
平均分子量: 127.12 g/mol
単同位体質量: 127.04334203

名称と識別子

優先名称: 4-Amino-3-fluorophenol
IUPAC: 4-amino-3-fluorophenol
現地名: 4-アミノ-3-フルオロフェノール
英語名: 4-Amino-3-fluorophenol
分子式: C6H6FNO
分子量: 127.12

名称と別名

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

名称をさらに表示

4アミノ3フルオロフェノール4-アミノ-3-フルオロフェノール[[[4-アミノ-3-フルオロフェノール2-フルオロ-4-ヒドロキシアニリン4‐アミノ‐3‐フルオロフェノール4-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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.1
極性表面積: 46.3 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 99.1

実験および物理化学的性質

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

物理化学的性質

融点: 135 · 135-137°C
沸点: 270.4 · 270.4±25.0 °C(Predicted)
比重(密度): 1.347 · 1.347±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: soluble in Methanol
酸解離定数(Pka): 9.23 · 9.23±0.18(Predicted)
外見: powder to crystal
色: Light yellow to Brown
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
CAS データベース: 399 · 399-95-1(CAS DataBase Reference)

化学的性質

化学的特性Dark Brown Solid

安全と法規制

GHS分類

GHS Classification · 6 件

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)

危険有害性情報

Regulatory Information · 2 件

Hazard Traits - Carcinogenicity

Status: No longer Valid Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4912

Hazard Classes and Categories · 4 件

Acute Tox. 4 (100%)

Acute Tox. 3 (22.2%)

Carcinogenicity - category 1B

Carc. 1B

安全データ

ridadr: 3077
hs_code: 29214990
risk_code: 22-43-45-51/53
hazard_code: T,Xi,N
hazard_note: Toxic
safety_code: 45-53-61
hazard_class: 9
packing_group: III

化学と産業

用途と製造

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%.

応用分野 · 1 件

説明4-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.