4-ヒドロキシ-3,5-ジメチル安息香酸

4-Hydroxy-3,5-dimethylbenzoic acid

HCID 138387CAS 4919-37-3

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cc(C(=O)O)cc(C)c1O
InChIKey: OMNHTTWQSSUZHO-UHFFFAOYSA-N
分子式: C9H10O3
平均分子量: 166.17 g/mol
単同位体質量: 166.06299418

名称と識別子

優先名称: 4-Hydroxy-3,5-dimethylbenzoic acid
IUPAC: 4-hydroxy-3,5-dimethylbenzoic acid
現地名: 4-ヒドロキシ-3,5-ジメチル安息香酸
英語名: 4-Hydroxy-3,5-dimethylbenzoic acid
分子式: C9H10O3
分子量: 166.17

名称と別名

4-Hydroxy-3,5-dimethylbenzoic acid4919-37-3DTXSID20197704OMNHTTWQSSUZHO-UHFFFAOYSA-NSC 68319RefChem:99177DTXCID40120195680-013-1InChI=1/C9H10O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3,(H,11,12)OMNHTTWQSSUZHO-UHFFFAOYSA-N3,5-Dimethyl-4-hydroxybenzoic acidBenzoic acid, 4-hydroxy-3,5-dimethyl-

名称をさらに表示

4-ヒドロキシ-3,5-ジメチル安息香酸3,5-ジメチル-4-ヒドロキシ安息香酸4‐ヒドロキシ‐3,5‐ジメチル安息香酸RARECHEM AL BO 08682,6-DiMethyl-4-carboxyphenol4-Hydroxy-3,5-Dimethylbenzoic4-hydroxy-3,5-dimethylbenzoate4-Hydroxy-3,5-dimethylbenzoicaci4-Hydroxy-3,5-dimethylbenzoicAcid>Benzoic acid, 4-hydroxy-3,5-dimethyl-4-Hydroxy-3,5-dimethylbenzoic acid,98%

MFCD000165364-hydroxy-3,5-dimethyl-benzoic acid3.5-dimethyl-4-hydroxybenzoic acidCL8058DS-12602SY048466EN300-2581972,6-Dimethyl-4-carboxyphenol; 3,5-Dimethyl-4-hydroxybenzoic Acid; 4-Hydroxy-3,5-dimethylbenzoic Acid; NSC 68319

データベース識別子

CAS: 4919-37-3
PubChem CID: 138387
DTXSID: DTXSID20197704
EC Number: 680-013-1、928-921-1
Nikkaji: J410.615F

物性

構造計算による物性

XLogP: 0.9
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 167

物理化学的性質

融点: 221 · 221-226 °C
沸点: 254.38 °C · 254.38°C (rough estimate)
比重(密度): 1.1708 · 1.1708 (rough estimate)
屈折率: 1.55 · 1.5500 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: メタノールに可溶。
酸解離定数(Pka): 4.71 · 4.71±0.10(Predicted)
外見: 結晶性粉末
色: オフホワイトからライトピンクまたはライトベージュ
BRN: 2576289 · 2576289
CAS データベース: 4919 · 4919-37-3(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3,5-Dimethyl-4-hydroxybenzoic acid(4919-37-3)

化学的性質

化学的特性off-white to light pink or light beige crystalline

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

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, 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 4 reports by companies from 1 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 (33.3%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2 (100%)；STOT SE 3 (33.3%)

安全データ

rtecs: DG8997500
hs_code: 29182900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26

化学と産業

応用分野 · 1 件

使用4-hydroxy-3,5-dimethylbenzoic acid is widely used as a reagent for potent TTR amyloidogenesis inhibitors. It plays an important role as an intermediate in agrochemicals and dyestuffs. It is also used in the preparation of mexiletine derivatives.