Benzoic acid, 2-iodo-, methyl ester (HCID 69132)

名称と識別子

優先名称: Benzoic acid, 2-iodo-, methyl ester
IUPAC: methyl 2-iodobenzoate
現地名: 2-ヨード安息香酸メチル
英語名: Methyl 2-iodobenzoate
分子式: C8H7IO2
分子量: 262.04

名称と別名

Methyl 2-iodobenzoate610-97-92-Iodobenzoic acid methyl esterMethyl o-iodobenzoateBenzoic acid, 2-iodo-, methyl esterBenzoic acid, o-iodo-, methyl esterHCW7KL2LZNEINECS 210-243-6NSC 34638NSC-34638AI3-11097DTXSID7060594

名称をさらに表示

2-ヨード安息香酸メチル2-(メトキシカルボニル)-1-ヨードベンゼン2-ヨード安息香酸メチル2-ヨード安息香酸メチルヨウ化物2‐ヨード安息香酸メチルO-ヨード安息香酸メチル2-ヨード安息香酸メチル, 98%メチル 2-ヨードベンゾアートIBM2-Iodobenzoate2-Iodo Methyl Benzoatemethyl iodobenzoateMethy1O-Methyl iodideMethyl 2-iodobenzoRARECHEM AL BF 0562Methyl-2-iodbenzoat

RefChem:565656DTXCID6042941Benzoic acid, o-iodo-, methyl ester (8CI)210-243-6Methyl-2-iodobenzoateMFCD000163512-Iodo-Benzoic Acid Methyl EsterMETHYL2-IODOBENZOATE

データベース識別子

CAS: 610-97-9
PubChem CID: 69132
DTXSID: DTXSID7060594
UNII: HCW7KL2LZN
EC Number: 210-243-6
Nikkaji: J96.150G

物性

構造計算による物性

XLogP: 2.7
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 147

実験および物理化学的性質

Kovats Retention Index1439；1439

物理化学的性質

融点: 64 °C · 64°C
沸点: 149 · 149-150 °C/10 mmHg (lit.)
比重(密度): 1.784 g/mL · 1.784 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.604(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: クロロホルム、酢酸エチル（微量）、メタノール
外見: 結晶化またはフレーク状の粉末
色: 白い
水溶解度: 不溶性
BRN: 2206859 · 2206859
安定性: 光に敏感
InChI: 1S/C8H7IO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
InChIKey: BXXLTVBTDZXPTN-UHFFFAOYSA-N
SMILES: COC(=O)c1ccccc1I
CAS データベース: 610 · 610-97-9(CAS DataBase Reference)
NISTの化学物質情報: -2 · Methyl-2-iodobenzoate(610-97-9)
EPAの化学物質情報: 2 · Benzoic acid, 2-iodo-, methyl ester (610-97-9)

化学的性質

化学的特性CLEAR YELLOW LIQUID

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (98.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): 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 85 reports by companies from 10 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

Regulatory InformationStatus: No longer Valid Update: 11-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24639

Hazard Classes and CategoriesSkin Irrit. 2 (98.8%)；Eye Irrit. 2A (98.8%)；STOT SE 3 (97.6%)

法規制情報

Regulatory InformationStatus: No longer Valid Update: 11-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24639

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38
安衛法: 57,57-2
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36-24/25
hazard_class: IRRITANT
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 2-iodo-, methyl ester: INACTIVE

応用分野 · 3 件

用途有機合成原料。

使用Methyl 2-iodobenzoate may be used in the preparation of:N-substituted 4-methylene-3,4-dihydro-1(2H)-isoquinolin-1-onesmethyl diphenylacetylene-2-carboxylatemethyl 2-heptynylphenylbenzoate(E)-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoic acid methyl ester4-(2-carbomethoxyphenyl)-3-(1-methylethoxy)cyclobut-3-ene-1,2-dione3-(2-carbomethoxyphenyl)-4-methylcyclobuten-3-ene-1,2-dione 2-(ethylene acetal)

一般的な説明Methyl 2-iodobenzoate can be prepared from 2-iodobenzoic acid via esterification. It undergoes cobalt-catalyzed cyclization with aldehydes to form phthalide derivatives. The microbial dihydroxylation of methyl 2-iodobenzoate forms a nonracemic iodocyclohexene carboxylate intermediate. This intermediate forms the precursor for preparing kibdelone C.