2,6-ジメトキシ安息香酸

2,6-Dimethoxybenzoic Acid

HCID 15109
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基本情報

CAS
1466-76-8
標準SMILES
COc1cccc(OC)c1C(=O)O
InChIKey
MBIZFBDREVRUHY-UHFFFAOYSA-N
分子式
C9H10O4
平均分子量
182.17 g/mol
単同位体質量
182.0579088

概要

2,6-Dimethoxybenzoic acid is a member of benzenes and a carbonyl compound.

名称と識別子

優先名称
2,6-Dimethoxybenzoic Acid
IUPAC
2,6-dimethoxybenzoic acid
現地名
2,6-ジメトキシ安息香酸
英語名
2,6-Dimethoxybenzoic acid
分子式
C9H10O4
分子量
182.17

名称と別名

2,6-DIMETHOXYBENZOIC ACID1466-76-8Benzoic acid, 2,6-dimethoxy-DTXSID4046999G6B3P1LO43NSC-28591DTXCID2026999RefChem:445626215-985-42,6-dimethoxy-benzoic acidMFCD000024372,6-Dimethoxybenzoicacid
名称をさらに表示
2,6-ジメトキシ安息香酸2，6ジメトキシ安息香酸2,6‐ジメトキシ安息香酸AKOS BBS-00003742RARECHEM AL BO 1076Novobiocin Impurity 42,6-dimethoxy-benzoicaci2,6-DimethoxybenzoicAcid>2,6-Dimethoxybenzoic acid,99%γ-Resorcylic acid diMethyl ether
NSC 28591CHEMBL488609benzoicacid,2,6-dimethoxy-EINECS 215-985-4UNII-G6B3P1LO43NSC285912,6-dimethoxybenzoicBenzoic acid,6-dimethoxy-

データベース識別子

CAS
1466-76-8
PubChem CID
15109
DTXSID
DTXSID4046999
ChEMBL
CHEMBL488609
ChEBI
CHEBI:89493
UNII
G6B3P1LO43
EC Number
215-985-4
Nikkaji
J136.394H

物性

構造計算による物性

XLogP
0.7
極性表面積
55.8 Ų
水素結合供与体数
1
水素結合受容体数
4
回転可能結合数
3
重原子数
13

実験および物理化学的性質

Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials PropertiesBoiling point
LogP · 2 件

0.66

0.95

Melting Point186 °C
Physical DescriptionSolid

物理化学的性質

融点
185 · 185-187 °C (lit.)
沸点
275.56 °C · 275.56°C (rough estimate)
比重(密度)
1.2481 · 1.2481 (rough estimate)
屈折率
1.45 · 1.4500 (estimate)
貯蔵温度
Sealed in dry,Room Temperature
溶解性
14.7 g/l · 14.7g/l 可溶

化学的性質

化学的特性white to off-white crystalline powder. Hardly soluble in water, soluble in alkali and organic solvents, such as benzene and toluene.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (94.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 104 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: No longer Valid Update: 12-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18799

Benzoic acid, 2,6-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (94.2%)

安全データ

wgk
3
tsca
TSCA listed
rtecs
DG8598725
hs_code
29189010
risk_code
36/37/38-22
hazard_code
Xi,Xn

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

General Manufacturing InformationBenzoic acid, 2,6-dimethoxy-: ACTIVE

応用分野

使用2,6-Dimethoxybenzoic Acid is used in the synthesis of indoles as well as coumarins related to Novobiocin (N888500), used as potent inhibitors of heat-shock protein 90 in the treatment of breast cancer.

調製方法 · 2 件

製造方法2,6-Dimethoxybenzoic acid is the key intermediate in the preparation of gamma-resorcylic acid which has been described as having activity against rheumatic fever.The Preparation of 2,6-Dimethoxybenzoic AcidCite this: J. Org. Chem. 1956, 21, 3, 368–369Publication Date:March 1, 1956https://doi.org/10.1021/jo01109a604

純化方法Crystallise the acid from water or 1,1-dichloroethane (m 187.5-188.5o). [Beilstein 10 H 388, 10 I 185, 10 II 259, 10 III 1401, 10 IV 1456.]

上流・下流製品情報

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