CAS 90390-27-5 3,5-Difluorobenzylamine (HCID 145211)

基本情報

CAS: 90390-27-5
標準SMILES: NCc1cc(F)cc(F)c1
InChIKey: VJNGGOMRUHYAMC-UHFFFAOYSA-N
分子式: C7H7F2N
平均分子量: 143.13 g/mol
単同位体質量: 143.05465566

名称と識別子

優先名称: 3,5-Difluorobenzylamine
IUPAC: (3,5-difluorophenyl)methanamine
現地名: 3,5-ジフルオロベンジルアミン
英語名: 3,5-Difluorobenzylamine
分子式: C7H7F2N
分子量: 143.13

名称と別名

3,5-Difluorobenzylamine90390-27-5DTXSID20238146RefChem:91518DTXCID40160637627-525-3VJNGGOMRUHYAMC-UHFFFAOYSA-N(3,5-difluorophenyl)methanamine3,5-difluorobenzyl amine1-(3,5-difluorophenyl)methanamineBenzenemethanamine, 3,5-difluoro-MFCD00061244

名称をさらに表示

3,5-ジフルオロベンジルアミンAIDS-011115RARECHEM AL BW 02743,5-DifluorobenzylamDifluorobenzylamine63,5-Difluorobenzylamine >3,5-Difluorobenzylamine 97%3,5-Difluorobenzylamine,97%

(3,5-difluorophenyl)methylamine3,5-difluoro-benzylamine3,5-difluoro-benzyl amineSCHEMBL43005SCHEMBL430063,5-Difluorobenzylamine, 96%3,5-Difluorobenzylamine, 97%CHEMBL1178154

データベース識別子

CAS: 90390-27-5
PubChem CID: 145211
DTXSID: DTXSID20238146
ChEMBL: CHEMBL1178154
EC Number: 627-525-3
Nikkaji: J2.170.139D

物性

構造計算による物性

XLogP: 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: 3
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 97.8

物理化学的性質

融点: 261 · 261-262 °C(Solv: N,N-dimethylformamide (68-12-2))
沸点: 184 °C · 184 °C (lit.)
比重(密度): 1.21 g/mL · 1.21 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.491(lit.)
闪点: 165 °F · 165 °F
貯蔵温度: 2 · 2-8°C(protect from light)
外見: clear liquid
酸解離定数(Pka): 8.54 · 8.54±0.10(Predicted)
色: Colorless to Almost colorless
比重: 1.21 · 1.21
BRN: 3538436 · 3538436
InChI: 1S/C7H7F2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H,4,10H2
InChIKey: VJNGGOMRUHYAMC-UHFFFAOYSA-N
SMILES: NCc1cc(F)cc(F)c1
CAS データベース: 90390 · 90390-27-5(CAS DataBase Reference)

化学的性質

化学的特性Clear 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 49 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

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

安全データ

wgk: 3
ridadr: UN 2735 8/PG 2
hs_code: 29214990
risk_code: 34
消防法: 危-4-3-III
hazard_code: C
hazard_note: Corrosive
safety_code: 26-27-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用3,5-Difluorobenzylamine (DFBA) has been used as a derivatization reagent in the following studies:Determination of epichlorohydrin (ECH) in water by GC/MS analysis in selected ion monitoring (SIM) mode.Analysis of the epoxides 1,2-epoxybutane, epichlorohydrin, and epifluorohydrin in water by GC/MS analysis.Estimation of ECH in water by on-line solid-phase extraction (SPE) coupled to liquid chromatography/electrospray ionization tandem mass spectrometry (LC/ESI-MS/MS) using a triple quadrupole mass spectrometer.