Benzaldehyde, 2-hydroxy-5-methyl- (HCID 69184)

名称と識別子

優先名称: Benzaldehyde, 2-hydroxy-5-methyl-
IUPAC: 2-hydroxy-5-methylbenzaldehyde
現地名: 5-メチルサリチルアルデヒド
英語名: 5-Methylsalicylaldehyde
分子式: C8H8O2
分子量: 136.15

名称と別名

2-Hydroxy-5-methylbenzaldehyde613-84-35-MethylsalicylaldehydeBenzaldehyde, 2-hydroxy-5-methyl-5-Methylsalicylic aldehydeNSC 97517EINECS 210-357-6DTXSID7060625RefChem:117105DTXCID0043006210-357-6ILEIUTCVWLYZOM-UHFFFAOYSA-N

名称をさらに表示

5-メチルサリチルアルデヒド5-メチル-2-ヒドロキシベンズアルデヒド2-ヒドロキシ-5-メチルベンズアルデヒド2,5-クレソトアルデヒド2-hydroxy-5-methyl-benzaldehydASISCHEM D292462-Formyl-4-methylphenol5-Methylsalicylaldehyde>5-METHYLSALICYLALDEHYDE 97+%5-Methyl-2-hydroxybenzaldehyde

InChI=1/C8H8O2/c1-6-2-3-8(10)7(4-6)5-9/h2-5,10H,1H2,5-Cresotaldehyde2-Hydroxy-5-Methyl-BenzaldehydeMFCD00274297PZU8U5VYK2NSC-97517NSC975175methylsalicylaldehyde

データベース識別子

CAS: 613-84-3
PubChem CID: 69184
DTXSID: DTXSID7060625
UNII: PZU8U5VYK2
EC Number: 210-357-6
Nikkaji: J94.920E

物性

構造計算による物性

XLogP: 1.7
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: 10
形式電荷: 0
複雑度: 122

実験および物理化学的性質

Kovats Retention Index · 2 件

1402

1750

物理化学的性質

融点: 54 · 54-57 °C(lit.)
沸点: 217 °C · 217 °C(lit.)
比重(密度): 1.0913 · 1.0913
屈折率: 1.547 · 1.5470 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: soluble in Methanol
酸解離定数(Pka): 8.47 · 8.47±0.18(Predicted)
外見: 結晶性粉末
色: 淡い黄色から黄色
BRN: 2040673 · 2040673
InChI: 1S/C8H8O2/c1-6-2-3-8(10)7(4-6)5-9/h2-5,10H,1H3
InChIKey: ILEIUTCVWLYZOM-UHFFFAOYSA-N
SMILES: Cc1ccc(O)c(C=O)c1
CAS データベース: 613 · 613-84-3(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Hydroxy-5-methylbenzaldehyde(613-84-3)
EPAの化学物質情報: 2 · Benzaldehyde, 2-hydroxy-5-methyl- (613-84-3)

化学的性質

化学的特性Pale yellow to yellow 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 (97.7%): 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 43 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

Regulatory Information · 2 件

Chemical: Benzaldehyde, 2-hydroxy-5-methyl-

Benzaldehyde, 2-hydroxy-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

法規制情報

Regulatory Information · 2 件

Chemical: Benzaldehyde, 2-hydroxy-5-methyl-

Benzaldehyde, 2-hydroxy-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29124990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
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, 2-hydroxy-5-methyl-: ACTIVE

応用分野

用途有機合成原料。

使用2-Hydroxy-5-methylbenzaldehyde is used in preparation of novel 2-Phenylcyclopropanamine derivatives as Lysine-specific Demethylase 1 inhibitors (LSD1-inhibitors) for prevention or treatment of primary brain tumor.