4-フルオロ-2-ヨード安息香酸

4-Fluoro-2-iodobenzoic acid

HCID 12520164

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 56096-89-0
標準SMILES: O=C(O)c1ccc(F)cc1I
InChIKey: DUKFTVLJAXWGPI-UHFFFAOYSA-N
分子式: C7H4FIO2
平均分子量: 266.01 g/mol
単同位体質量: 265.92401

名称と識別子

優先名称: 4-Fluoro-2-iodobenzoic acid
IUPAC: 4-fluoro-2-iodobenzoic acid
現地名: 4-フルオロ-2-ヨード安息香酸
英語名: 4-FLUORO-2-IODOBENZOIC ACID
分子式: C7H4FIO2
分子量: 266.01

名称と別名

4-fluoro-2-iodobenzoic acid56096-89-0DTXSID70501170RefChem:292772DTXCID30451980624-102-52-Iodo-4-fluorobenzoic acidMFCD041082784-Fluoro-2-iodo-benzoic acid4-Fluoro-2-IodobenzoicacidBenzoic acid, 4-fluoroiodo-Benzoic acid,4-fluoro-2-iodo-

名称をさらに表示

4-フルオロ-2-ヨード安息香酸BUTTPARK 83\07-334-Fluoro-2-iodobenzoicacid99%4-Fluoro-2-iodobenzoic acid 99%4-FLUORO-2-IODOBENZOIC ACID ISO 9001：2015 REACH

SCHEMBL1588995DUKFTVLJAXWGPI-UHFFFAOYSA-N4-Fluoro-2-iodobenzoic acid, 97%CK1080SBB063560AKOS000140853AC-3965CS-W014051

データベース識別子

CAS: 56096-89-0
PubChem CID: 12520164
DTXSID: DTXSID70501170
EC Number: 624-102-5

物性

構造計算による物性

XLogP: 2.2
極性表面積: 37.3 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: 11
形式電荷: 0
複雑度: 163

物理化学的性質

融点: 143 · 143-147 °C
沸点: 309.4 · 309.4±27.0 °C(Predicted)
比重(密度): 2.074 · 2.074±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
溶解性: Ethyl Acetate (Slightly), Methanol (Slightly)
酸解離定数(Pka): 2.8 · 2.80±0.10(Predicted)
外見: Solid
色: White
InChI: 1S/C7H4FIO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
InChIKey: DUKFTVLJAXWGPI-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(F)cc1I
CAS データベース: 56096 · 56096-89-0(CAS DataBase Reference)

化学的性質

化学的特性Off-white crystalline

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 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 CategoriesAcute Tox. 3 (97.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29163990
risk_code: 25-36/37/38
hazard_code: Xi,T
hazard_note: Irritant
safety_code: 26-36/37-45
hazard_class: 6.1
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects