Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Monomethyl terephthalate
MMT · 4-(METHOXYCARBONYL)BENZOIC ACID · MonomethyL · TEREPHTHALIC ACID MONOMETHYL ESTER · Monomethyl ester · METHYL HYDROGEN TEREPHTHALATE · TerephthaL · Tetraphthalic acid
식별자 및 물리적 특성
| CAS No. | 1679-64-7 |
|---|---|
| 분자식 | C9H8O4 |
| 평균 분자량 | 180.16 g/mol |
| 단동위원소 질량 | 180.04225874 g/mol |
| SMILES | COC(=O)c1ccc(C(=O)O)cc1 |
| InChIKey | REIDAMBAPLIATC-UHFFFAOYSA-N |
| PubChem CID | 15513 |
| ChEMBL | CHEMBL3560150 |
| EC No. | 216-849-7 |
| DTXSID | DTXSID1027425 |
화학 및 물리적 성질
| XLogP | 1.9 |
|---|---|
| 극성 표면적 | 63.6 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 204 |
| 물질 분류 | Other Classes -> Other Aromatic Compounds |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Color/Form | CRYSTALS FROM DIL ALCOHOL |
| 용해도 | SLIGHTLY SOL IN WATERSOL IN ALCOHOL, ETHER, BENZENE클로로포름/메탄올: 용해성50mg/mL, 투명, 무색(1:1) |
| 녹는점 | 239 °C220-223 °C (lit.) |
| 증기압 | 0.000184 [mmHg] |
| Physical Description | Solid[HSDB] Faintly beige powder[MSDSonline] |
| 끓는 점 | 232.96°C (rough estimate) |
| 밀도 | 1.1987 (rough estimate) |
| 굴절률 | 1.4209 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| pKa(산도 계수) | 3.77±0.10(Predicted) |
| 물리적 상태 | 가루 |
| 색상 | 흰색에서 황백색까지 |
| 용해도 | 물에 약간 용해됩니다. 메탄올, 벤젠, 에테르에도 용해됩니다. |
| BRN | 1911082 |
| InChI | 1S/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11) |
| InChIKey | REIDAMBAPLIATC-UHFFFAOYSA-N |
| SMILES | COC(=O)c1ccc(cc1)C(O)=O |
| NIST | Monomethyl terephthalate(1679-64-7) |
| EPA | 1,4-Benzenedicarboxylic acid, monomethyl ester (1679-64-7) |
화학적 성질
white to off-white 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | 1,4-Benzenedicarboxylic acid, monomethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | An irritant[MSDSonline] See Dimethyl terephthalate. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 처리 방법 | SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices. |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29173980 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-37/39 |
| 위험 등급 | IRRITANT |
| 저장 분류 | 11 - Combustible Solids |
| 유해 물질 데이터 | 1679-64-7(Hazardous Substances Data) |
용도
용도
mono-Methyl Terephthalate is used in the synthesis of Hepatits C antiviral activity. Also used in the design and preparation of benzamide derivatives as BRAFV600E inhibitors, which if mutated, can influence malignancies and melanomas.