1,3-Benzenedicarboxylic acid, 5-hydroxy-, 1,3-dimethyl ester
TIMTEC-BB SBB000491 · 5-hydroxyMethylphosphate · Dimethyl 5-hydroxyisophtalate · DIMETHYL 5-HYDROXYISOPHTHALATE · 5-HYDROXY-DIMETHYLISOPHTHALATE · Dimethyl5-Hydroxyisophthalate>5-HYDROXYISOPHTHALIC ACID DIMETHYL · Dimethyl 5-hydroxyisophthalate,99% · DiMethyl 5-hydroxyisophthalate 98%
식별자 및 물리적 특성
| CAS No. | 13036-02-7 |
|---|---|
| 분자식 | C10H10O5 |
| 평균 분자량 | 210.18 g/mol |
| 단동위원소 질량 | 210.05282342 g/mol |
| SMILES | COC(=O)c1cc(O)cc(C(=O)OC)c1 |
| InChIKey | DOSDTCPDBPRFHQ-UHFFFAOYSA-N |
| PubChem CID | 83065 |
| EC No. | 235-899-0 |
| DTXSID | DTXSID8065329 |
화학 및 물리적 성질
| XLogP | 1.3 |
|---|---|
| 극성 표면적 | 72.8 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 15 |
| 형식 전하 | 0 |
| 복잡도 | 226 |
| 녹는점 | 162-164 °C (lit.) |
| 끓는 점 | 360.6±22.0 °C(Predicted) |
| 밀도 | 1.284±0.06 g/cm3(Predicted) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | DMSO(약간 용해됨), 메탄올(약간 용해됨) |
| 물리적 상태 | 분말 및/또는 덩어리 |
| pKa(산도 계수) | 8.33±0.10(Predicted) |
| 색상 | 흰색~밝은 베이지 |
| 용해도 | 물에 용해됩니다. |
| BRN | 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(분배 계수) | 2.570 (est) |
| EPA | Dimethyl 5-hydroxyisophthalate (13036-02-7) |
화학적 성질
off-white crystal powder
안전 및 규제
| GHS 분류 | WarningH315 (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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29182900 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-37/39 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
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.
일반 설명
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.