Benzaldehyde, 4-hydroxy-3-iodo-5-methoxy- (HCID 79499)

名称と識別子

優先名称: Benzaldehyde, 4-hydroxy-3-iodo-5-methoxy-
IUPAC: 4-hydroxy-3-iodo-5-methoxybenzaldehyde
現地名: 5-ヨードバニリン
英語名: 5-Iodovanillin
分子式: C8H7IO3
分子量: 278.04

名称と別名

5-Iodovanillin4-Hydroxy-3-iodo-5-methoxybenzaldehyde5 IodovanillinBenzaldehyde, 4-hydroxy-3-iodo-5-methoxy-EINECS 226-617-7NSC 16678DTXSID3063885FBBCSYADXYILEH-UHFFFAOYSA-RefChem:561377DTXCID0041694226-617-7InChI=1/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3

名称をさらに表示

5-ヨードバニリン3-メトキシ-4-ヒドロキシ-5-ヨードベンズアルデヒド4-ヒドロキシ-5-メトキシ-3-ヨードベンズアルデヒド3-ヨード-4-ヒドロキシ-5-メトキシベンズアルデヒド4-ヒドロキシ-3-ヨード-5-メトキシベンズアルデヒド5-ヨードバニリンヨウ化物4-ヒロドキシ-3-ヨード-5-メトキシベンズアルデヒド5‐ヨードバニリンAKOS B0041795-IodovanilinIodovanillin,5-AKOS BBS-000046405-Iodovanillin>5-Iodovanillin,97%5-Iodovanillin 97%5-IODOVANILLIC ACID

5438-36-8MFCD000069413-methoxy-4-hydroxy-5-iodobenzaldehyde5-iodovanilline5-iodo vaniline4-Hydroxy-3-iodo-5-methoxybenzaldehyde; 3-Iodo-4-hydroxy-5-methoxybenzaldehyde; 3-Iodo-5-methoxy-4-hydroxybenzaldehyde; 4-Hydroxy-5-iodo-3-methoxybenzaldehyde; 5-Iodo-3-methoxy-4-hydroxybenzaldehyde; NSC 16678NSC166783-iodo-4-hydroxy-5-methoxybenzaldehyde

データベース識別子

CAS: 5438-36-8
PubChem CID: 79499
DTXSID: DTXSID3063885
EC Number: 226-617-7
Nikkaji: J218.024C

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: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 162

物理化学的性質

融点: 183 · 183-185 °C (lit.)
沸点: 304 ℃ · 304℃
比重(密度): 1.909 · 1.909
闪点: 138 ℃ · 138℃
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
外見: 微結晶性粉末
酸解離定数(Pka): 6.34 · 6.34±0.23(Predicted)
色: ライトイエロー
BRN: 2049762 · 2049762
InChI: InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
InChIKey: FBBCSYADXYILEH-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(OC)=C(O)C(I)=C1
CAS データベース: 5438 · 5438-36-8(CAS DataBase Reference)
EPAの化学物質情報: 4 · Benzaldehyde, 4-hydroxy-3-iodo-5-methoxy- (5438-36-8)

化学的性質

化学的特性light yellow fine crystalline 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
tsca: TSCA listed
hs_code: 38220090
risk_code: 36/37/38
安衛法: 57,57-2
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
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

用途と製造

General Manufacturing InformationBenzaldehyde, 4-hydroxy-3-iodo-5-methoxy-: INACTIVE

応用分野

用途有機合成原料。

使用5-Lodovanillin was used in the characterization of 5-Iodoacetovanillone. 5-Iodovanillin has also been used in the synthesis of platelet activating factor antagonist L-659,989.