1,3-Benzenedicarboxylic acid, 5-hydroxy-, 1,3-dimethyl ester (HCID 83065)

名称と識別子

優先名称: 1,3-Benzenedicarboxylic acid, 5-hydroxy-, 1,3-dimethyl ester
IUPAC: dimethyl 5-hydroxybenzene-1,3-dicarboxylate
現地名: 5-ヒドロキシイソフタル酸ジメチル
英語名: Dimethyl 5-hydroxyisophthalate
分子式: C10H10O5
分子量: 210.18

名称と別名

Dimethyl 5-hydroxyisophthalate13036-02-71,3-Benzenedicarboxylic acid, 5-hydroxy-, dimethyl ester1,3-Benzenedicarboxylic acid, 5-hydroxy-, 1,3-dimethyl esterEINECS 235-899-05-Hydroxyisophthalic acid, dimethyl esterDTXSID8065329RefChem:412952DTXCID4033972235-899-0Dimethyl 5-hydroxybenzene-1,3-dicarboxylate5-Hydroxyisophthalic Acid Dimethyl Ester

名称をさらに表示

5-ヒドロキシイソフタル酸ジメチル5‐ヒドロキシイソフタル酸ジメチルTIMTEC-BB SBB0004915-hydroxyMethylphosphateDimethyl 5-hydroxyisophtalate5-HYDROXY-DIMETHYLISOPHTHALATEDimethyl5-Hydroxyisophthalate>5-HYDROXYISOPHTHALIC ACID DIMETHYLDimethyl 5-hydroxyisophthalate,99%DiMethyl 5-hydroxyisophthalate 98%Dimethyle5-hydroxyisophthalate, 99%

MFCD001343671,3-dimethyl 5-hydroxybenzene-1,3-dicarboxylate5-hydroxyisophthalic acid dimethylesterCS-W008167dimethyl 5-oxidanylbenzene-1,3-dicarboxylatemethyl 5-hydroxy-3-(methoxycarbonyl)benzoate5-Hydroxy-1,3-benzenedicarboxylic Acid 1,3-Dimethyl Ester; 5-Hydroxy-1,3-benzenedicarboxylic Acid Dimethyl Ester; 1-Hydroxy-3,5-bis(methoxycarbonyl)benzene; 3,5-Bis(methoxycarbonyl)phenol; 5-Hydroxyisophthalic Acid Dimethyl Ester; Dimethyl 5-Hydroxy-1,3-benzenedicarboxylatedimethyl 5-hydroxyisophthlate

データベース識別子

CAS: 13036-02-7
PubChem CID: 83065
DTXSID: DTXSID8065329
EC Number: 235-899-0
Nikkaji: J317.772F

物性

構造計算による物性

XLogP: 1.3
極性表面積: 72.8 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 4
重原子数: 15
形式電荷: 0
複雑度: 226

物理化学的性質

融点: 162 · 162-164 °C (lit.)
沸点: 360.6 · 360.6±22.0 °C(Predicted)
比重(密度): 1.284 · 1.284±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
外見: 粉末および/または塊
酸解離定数(Pka): 8.33 · 8.33±0.10(Predicted)
色: ホワイトからライトベージュ
水溶解度: 水に溶ける。
BRN: 2650120 · 2650120
InChI: InChI=1S/C10H10O5/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5,11H,1-2H3
InChIKey: DOSDTCPDBPRFHQ-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=CC(O)=CC(C(OC)=O)=C1
LogP: 2.57 · 2.570 (est)
CAS データベース: 13036 · 13036-02-7(CAS DataBase Reference)
EPAの化学物質情報: 5 · Dimethyl 5-hydroxyisophthalate (13036-02-7)

化学的性質

化学的特性off-white crystal powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 7 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29182900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
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 Information1,3-Benzenedicarboxylic acid, 5-hydroxy-, 1,3-dimethyl ester: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用Dimethyl 5-Hydroxyisophthalate is a useful synthetic intermediate in the synthesis of N,N-Bis(2,3-dihydroxypropyl)-5-[(N-(2-hydroxyethyl)carbamoyl)methoxy]-2,4,6-triiodoisophthalamide (B426310); a compound related to Ioversol( I737000) which is a nonionic, low osmolality, radiographic contrast agent.

一般的な説明Dimethyl 5-hydroxyisophthalate undergoes a base-catalyzed nucleophilic oxirane ring-opening addition reaction with allyl glycidyl ether, to afford 5-substituted derivatives of isophthalic acid. Influence of third component, i.e. a series of 1,ω-alkanediols on the copolymerization reaction of dimethyl 5-hydroxyisophthalate with poly(ethylene glycol) has been studied. Lipase-catalyzed condensation polymerization of dimethyl 5-hydroxyisophthalate with polyethylene glycol is reported.