2-ヨード-5-メチル安息香酸

2-Iodo-5-methylbenzoic acid

HCID 142941

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 52548-14-8
標準SMILES: Cc1ccc(I)c(C(=O)O)c1
InChIKey: INGWGCDYAJKXKP-UHFFFAOYSA-N
分子式: C8H7IO2
平均分子量: 262.04 g/mol
単同位体質量: 261.94907746

名称と識別子

優先名称: 2-Iodo-5-methylbenzoic acid
IUPAC: 2-iodo-5-methylbenzoic acid
現地名: 2-ヨード-5-メチル安息香酸
英語名: 2-Iodo-5-methylbenzoic acid
分子式: C8H7IO2
分子量: 262.04

名称と別名

2-Iodo-5-methylbenzoic acid52548-14-8DTXSID30200536RefChem:473709DTXCID60123027610-860-45-Methyl-2-iodobenzoic acidBenzoic acid, 2-iodo-5-methyl-MFCD000797652-Iodo-5-methylbenzoicacidMaybridge3_0006572-Iodo-5-methyl-benzoic acid

名称をさらに表示

2-ヨード-5-メチル安息香酸2-iodoyl-5-methylbenzoic acidBERM-001BUTTPARK 144\07-192-Iodo-5-methylbenzo3-Carboxy-4-iodotoluene2-Iodo-5-MethylbenzoicAciBenzoic acid,2-iodo-5-Methyl-2-IODO-5-METHYLBENZOIC ACID,97+%

2-IODO-5-methyl BENZOIC ACIDSCHEMBL1421936MK2N4FU3KV2-iodo-5--methyl-benzoic a2-iodo-5--methyl-benzoic acidSCHEMBL31695396INGWGCDYAJKXKP-UHFFFAOYSA-HMS1432N19

データベース識別子

CAS: 52548-14-8
PubChem CID: 142941
DTXSID: DTXSID30200536
UNII: MK2N4FU3KV
EC Number: 610-860-4
Nikkaji: J1.208.766G

物性

構造計算による物性

XLogP: 2.5
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: 2
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 158

物理化学的性質

融点: 122 · 122-124°C
沸点: 321.4 · 321.4±30.0 °C(Predicted)
比重(密度): 1.867 · 1.867±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
酸解離定数(Pka): 2.93 · 2.93±0.10(Predicted)
外見: solid
InChI: InChI=1S/C8H7IO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: INGWGCDYAJKXKP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C)=CC=C1I
CAS データベース: 52548 · 52548-14-8(CAS DataBase Reference)

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 40 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: WGK 3
hs_code: 2916399090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: LIGHT SENSITIVE
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用2-Iodo-5-methylbenzoic acid serves as a precursor for the synthesis of 2-iodo-5-methyl-benzoic acid methyl ester via esterification with methanol and concentrated sulfuric acid[5].