4-Fluorobenzylamine (HCID 67326)

概要

structure in first source

名称と識別子

優先名称: 4-Fluorobenzylamine
IUPAC: (4-fluorophenyl)methanamine
現地名: 4-フルオロベンジルアミン
英語名: 4-Fluorobenzylamine
分子式: C7H8FN
分子量: 125.14

名称と別名

4-Fluorobenzylamine140-75-0p-FluorobenzylamineBenzenemethanamine, 4-fluoro-NSC-1582694-(18F)-fluorobenzylamineP5W29VUB78DTXSID7059698(4-fluorophenyl)methanaminiumRefChem:523402DTXCID2034544205-430-4

名称をさらに表示

4-フルオロベンジルアミン4-フルオロベンゼンメタンアミンp-フルオロベンジルアミン4‐フルオロベンジルアミンNSC 158269AURORA KA-7685P-flubenzylamineAKOS BBS-00003618RARECHEM AL BW 00264-fluro benzylamine

(4-Fluorophenyl)methanamineBenzylamine, p-fluoro-MFCD000081201-(4-fluorophenyl)methanamine4-fluorobenzenemethanamine4-fluorobenzyl amine4-Fluoro-benzylamineCHEMBL12392

データベース識別子

CAS: 140-75-0
PubChem CID: 67326
DTXSID: DTXSID7059698
ChEMBL: CHEMBL12392
UNII: P5W29VUB78
EC Number: 205-430-4
Nikkaji: J184.430J

物性

構造計算による物性

XLogP: 1.1
極性表面積: 26 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 77

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Amines, Aromatic

DrugsPharmaceuticals -> Listed in ZINC15

Physical DescriptionColorless or pale yellow liquid with an amine-like odor; [Alfa Aesar MSDS]

物理化学的性質

融点: 183 °C · 183 °C
沸点: 183 °C · 183 °C (lit.)
比重(密度): 1.095 g/mL · 1.095 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.512(lit.)
闪点: 152 °F · 152 °F
貯蔵温度: 2 · Keep in dark place,Inert atmosphere,2-8°C
酸解離定数(Pka): 9.01 · 9.01±0.10(Predicted)
外見: 液体
比重: 1.101 · 1.101.095
色: 無色透明～薄黄色
水溶解度: 水に溶ける。
BRN: 636501 · 636501
InChI: 1S/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
InChIKey: IIFVWLUQBAIPMJ-UHFFFAOYSA-N
SMILES: NCc1ccc(F)cc1
CAS データベース: 140 · 140-75-0(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzenemethanamine, 4-fluoro-(140-75-0)
EPAの化学物質情報: 4 · Benzenemethanamine, 4-fluoro- (140-75-0)

化学的性質

化学的特性Colorless to light yellow liquid.

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 60 reports by companies from 5 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 15-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17947

4-Fluorobenzylamine: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See 4-Chlorobenzylamine.

Hazard Classes and CategoriesSkin Corr. 1B (100%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

F: 10-34
wgk: 3
tsca: TSCA listed
ridadr: UN 2735 8/PG 2
hs_code: 29214980
risk_code: 34-20/21/22
消防法: 危-4-2-III
hazard_code: C,Xi
hazard_note: Irritant
safety_code: 26-27-36/37/39-45-36/39
hazard_class: 8
packing_group: III
Hazard Classifications: Eye Dam. 1Met. Corr. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

用途と製造

General Manufacturing InformationBenzenemethanamine, 4-fluoro-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用4-Fluorobenzylamine is used as a potassium channel blocking agent. It is used in the synthesis of new tris-iron(III) chelates of 3-hydroxy-4-pyridinone ligands. It reacts with the α- and γ-carboxyl groups of folic acid to yield 18F-labeled folate2. It is an important building block for the synthesis of 18F-labeled compounds.

一般的な説明[18F]4-fluorobenzylamine reacts with the α- and γ-carboxyl groups of folic acid to yield 18F-labeled folate. It is an important building block for the synthesis of 18F-labeled compounds.