2,4,5-トリフルオロ-3-メトキシ安息香酸

2,4,5-Trifluoro-3-methoxybenzoic acid

HCID 2733970

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 112811-65-1
標準SMILES: COc1c(F)c(F)cc(C(=O)O)c1F
InChIKey: YVJHZWWMKFQKDC-UHFFFAOYSA-N
分子式: C8H5F3O3
平均分子量: 206.12 g/mol
単同位体質量: 206.0190785

名称と識別子

優先名称: 2,4,5-Trifluoro-3-methoxybenzoic acid
IUPAC: 2,4,5-trifluoro-3-methoxybenzoic acid
現地名: 2,4,5-トリフルオロ-3-メトキシ安息香酸
英語名: 2,4,5-Trifluoro-3-methoxybenzoic acid
分子式: C8H5F3O3
分子量: 206.12

名称と別名

2,4,5-Trifluoro-3-methoxybenzoic acid112811-65-1RefChem:82023622-891-03-methoxy-2,4,5-trifluorobenzoic acid11281-65-52,4,5-trifluoro-3-methoxy-benzoic AcidMFCD001532012,4,5-tris(fluoranyl)-3-methoxy-benzoic acidMoxidectin Impurity 52,4,5-Trifluoro-m-anisic AcidMoxifloxacin Impurity 45

名称をさらに表示

2,4,5-トリフルオロ-3-メトキシ安息香酸２，４，５トリフルオロ３メトキシ安息香酸2,4,5-トリフルオロ-m-アニス酸3-メトキシ-2,4,5-トリフルオロ安息香酸, 98%Moxifloxacin Impurity Ⅳ2,4,5-Trifluoro-3-Methoxyuoro-3-methoxybenzoic acid3-Methoxyl-2,4,5-TrfluorbenzylAcid3-Methoxy-2,4,5-trifluoroenzoic acid3-Methoxy-2,4,5-trifluorobenzoicacid98%2,4,5-Tetrafluoro-3-methoxybenzoic acidBenzoic acid,2,4,5-trifluoro-3-Methoxy-2,4,5-Trifluoro-3-methoxybenzoic acid 95%3-METHOXY-2,4,5-TRIFLUOROBENZOYL CHLORIDE

2,4,5-trifluoro-3-methoxy benzoic acidBenzoic acid, 2,4,5-trifluoro-3-methoxy-SYASCHEMBL607945YVJHZWWMKFQKDC-UHFFFAOYSA-NDTXSID901286858Moxifloxacin Impurity cent currencySBB063543

データベース識別子

CAS: 112811-65-1
PubChem CID: 2733970
DTXSID: DTXSID901286858
EC Number: 601-207-4、622-891-0
Nikkaji: J1.630.846C

物性

構造計算による物性

XLogP: 1.7
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 224

物理化学的性質

融点: 105 · 105-112 °C(lit.)
沸点: 284.3 · 284.3±35.0 °C(Predicted)
比重(密度): 1.472 g/mL · 1.472 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.503(lit.)
闪点: 126 °F · 126 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 2.75 · 2.75±0.10(Predicted)
色: White to Almost white
BRN: 7428474 · 7428474
InChI: InChI=1S/C8H5F3O3/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11/h2H,1H3,(H,12,13)
InChIKey: YVJHZWWMKFQKDC-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=C(F)C(OC)=C1F
CAS データベース: 112811 · 112811-65-1(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

安全データ

wgk: 3
ridadr: UN 1760 8/PG 2
hs_code: 29189900
risk_code: 34-36/37/38
化審法: (3)-4378
hazard_code: C,Xi
hazard_note: Irritant
safety_code: 26-36/37/39-45-36

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用2,4,5-Trifluoro-3-methoxybenzoic acid may be used as a precursor for the preparation of quinolone derivatives. It may also be used to synthesize 1-(carboxymethyl)-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid and triaqua (1,10-phenanthroline-κ2N, N′)(2, 4, 5-trifluoro-3-methoxybenzoato-κO1) cobalt (II) 2, 4, 5-trifluoro-3-methoxybenzoate.

一般的な説明2,4,5-Trifluoro-3-methoxybenzoic acid readily forms organotin(IV) complexes.