4-メトキシ-3,5-ジメチル安息香酸

3,5-Dimethyl-p-anisic acid

HCID 88944

ノート反応

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基本情報

CAS: 21553-46-8
標準SMILES: COc1c(C)cc(C(=O)O)cc1C
InChIKey: WXVQURJGDUNJCS-UHFFFAOYSA-N
分子式: C10H12O3
平均分子量: 180.2 g/mol
単同位体質量: 180.07864424

概要

3,5-Dimethyl-4-methoxybenzoic acid is a methoxybenzoic acid.

名称と識別子

優先名称: 3,5-Dimethyl-p-anisic acid
IUPAC: 4-methoxy-3,5-dimethylbenzoic acid
現地名: 4-メトキシ-3,5-ジメチル安息香酸
英語名: 3,5-Dimethyl-4-methoxybenzoic acid
分子式: C10H12O3
分子量: 180.2

名称と別名

21553-46-84-methoxy-3,5-dimethylbenzoic acid3,5-Dimethyl-p-anisic acidDTXSID70175890EINECS 244-441-9RefChem:487011DTXCID1098381244-441-93,5-Dimethyl-4-methoxybenzoic acidMFCD000203093,5-dimethyl-4-methoxy-benzoic acid3,5-Dimethyl-4-methoxybenzoic acid, 97%

名称をさらに表示

4-メトキシ-3,5-ジメチル安息香酸3,5-ジメチル-P-アニス酸3,5‐ジメチル‐4‐メトキシ安息香酸3,5‐ジメチル‐P‐アニス酸3,5-ジメチル-4-メトキシ安息香酸TB0233,5-DIMETHYL-4-ANISIC ICD3,5-DIMETHYL-4-ANISIC ACID3,5-Dimethyl-4-Methoxybenzoic3,5-DIMETHYL-P-ANISIC ACID 98%4-methoxy-3,5-dimethylbenzoate3,5-Dimethyl-p-anisic acid,98%,5-diMethyl-4-Methoxybenzoic acid

EN300-1256453,5-Dimethyl anisic acidZ361435118Benzoic acid, 4-methoxy-3,5-dimethyl-4-methoxy-3,5-dimethyl-benzoic acid3,5-Dimethyl-4-methoxybenzoicacidAM20050215SCHEMBL312132

データベース識別子

CAS: 21553-46-8
PubChem CID: 88944
DTXSID: DTXSID70175890
ChEBI: CHEBI:228339
EC Number: 244-441-9
Nikkaji: J226.226F

物性

構造計算による物性

XLogP: 2.1
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: 13
形式電荷: 0
複雑度: 179

物理化学的性質

融点: 191 · 191-195 °C (lit.)
沸点: 253.02 °C · 253.02°C (rough estimate)
比重(密度): 1.1185 · 1.1185 (rough estimate)
屈折率: 1.5392 · 1.5392 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
酸解離定数(Pka): 4.61 · 4.61±0.10(Predicted)
外見: 結晶性固体
色: 白から茶色
InChI: 1S/C10H12O3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,11,12)
InChIKey: WXVQURJGDUNJCS-UHFFFAOYSA-N
SMILES: COc1c(C)cc(cc1C)C(O)=O
CAS データベース: 21553 · 21553-46-8(CAS DataBase Reference)

化学的性質

化学的特性white to brown crystalline solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (95.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 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 CategoriesAcute Tox. 3 (95.1%)

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29189900
risk_code: 22-36
hazard_code: Xn
safety_code: 26-36
hazard_class: 6.1
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2
ストレージクラス: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects