2,5-ジメトキシ安息香酸

2,5-Dimethoxybenzoic acid

HCID 76027CAS 2785-98-0

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc(OC)c(C(=O)O)c1
InChIKey: NYJBTJMNTNCTCP-UHFFFAOYSA-N
分子式: C9H10O4
平均分子量: 182.17 g/mol
単同位体質量: 182.0579088

名称と識別子

優先名称: 2,5-Dimethoxybenzoic acid
IUPAC: 2,5-dimethoxybenzoic acid
現地名: 2,5-ジメトキシ安息香酸
英語名: 2,5-Dimethoxybenzoic acid
分子式: C9H10O4
分子量: 182.17

名称と別名

2,5-Dimethoxybenzoic acid2785-98-0Benzoic acid, 2,5-dimethoxy-UYB89V8QU7EINECS 220-503-0NSC-44887DTXSID10182164NSC 44887RefChem:82912DTXCID20104655220-503-0InChI=1/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11

名称をさらに表示

2,5-ジメトキシ安息香酸2,5‐ジメトキシ安息香酸2,5-dimethoxybenzoateRARECHEM AL BO 03252,5-Dimethoxybenzoic2,5-DIMETHHOXYBENZOICACID2,5-DimethoxybenzoicAcid>Benzoic acid, 2,5-dimethoxy-GENTISIC ACID DIMETHYL ETHER2,5-Dimethoxybenzoic acid 98%Pure 2 5-Dimethoxybenzoic Acid

NYJBTJMNTNCTCP-UHFFFAOYSA-N2,5-dimethoxy-benzoic acidMFCD00002436SCHEMBL503802AKOS000112215HY-W001936D1894NSC44887

データベース識別子

CAS: 2785-98-0
PubChem CID: 76027
DTXSID: DTXSID10182164
ChEMBL: CHEMBL3415517
UNII: UYB89V8QU7
EC Number: 220-503-0
Nikkaji: J181.465F

物性

構造計算による物性

XLogP: 1.3
極性表面積: 55.8 Å²
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
形式電荷: 0
複雑度: 180

実験および物理化学的性質

Kovats Retention Index1431

物理化学的性質

融点: 76 · 76-78 °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
外見: powder to crystal
酸解離定数(Pka): 3.97 · 3.97±0.10(Predicted)
色: White to Almost white
BRN: 2097993 · 2097993
InChI: InChI=1S/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey: NYJBTJMNTNCTCP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(OC)=CC=C1OC
LogP: 1.281 · 1.281 (est)
CAS データベース: 2785 · 2785-98-0(CAS DataBase Reference)
NISTの化学物質情報: 2 · Benzoic acid, 2,5-dimethoxy-(2785-98-0)

化学的性質

化学的特性white 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 (97.9%): 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 47 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.