Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
3-Methylcatechol
3-METHYLBENZENE-1,2-DIOL · 2,3-Toluenediol · Dihydroxytoluene · NSC 66523-d3 · 3-METHYLCATECHOL · 2,3-Toluenediol-d3 · METHYLCATECHOL, 3- · 3-Methylcatechol-d3
식별자 및 물리적 특성
| CAS No. | 488-17-5 |
|---|---|
| 분자식 | C7H8O2 |
| 평균 분자량 | 124.14 g/mol |
| 단동위원소 질량 | 124.05242949 g/mol |
| SMILES | Cc1cccc(O)c1O |
| InChIKey | PGSWEKYNAOWQDF-UHFFFAOYSA-N |
| PubChem CID | 340 |
| ChEMBL | CHEMBL1173328 |
| ChEBI | CHEBI:18404 |
| EC No. | 207-672-6 |
| DTXSID | DTXSID9060071 |
화학 및 물리적 성질
| XLogP | 1.8 |
|---|---|
| 극성 표면적 | 40.5 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 92 |
| 끓는 점 | 241241 °C(lit.) |
| 녹는점 | 6865-68 °C(lit.) |
| Kovats Retention Index | 12631268.81263.52627 |
| 밀도 | 1.1006 (rough estimate) |
| 굴절률 | 1.5286 (estimate) |
| 인화점 | 140 °C |
| 저장 조건 | 2-8°C |
| 용해도 | 아세토니트릴(약간 용해됨), 벤젠(약간 용해됨), 클로로포름(약간 용해됨) |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 9.91±0.10(Predicted) |
| 색상 | 회색 |
| 용해도 | 녹는 |
| BRN | 774602 |
| 헨리 상수 | 8.1×103 mol/(m3Pa) at 25℃, Wang et al. (2017) |
| InChI | 1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 |
| InChIKey | PGSWEKYNAOWQDF-UHFFFAOYSA-N |
| SMILES | Cc1cccc(O)c1O |
| LogP(분배 계수) | 1.340 (est) |
| NIST | 1,2-Benzenediol, 3-methyl-(488-17-5) |
| EPA | 1,2-Benzenediol, 3-methyl- (488-17-5) |
화학적 성질
brown-grey crystalline powder
안전 및 규제
| GHS 분류 | WarningH302 (18.8%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (16.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (14.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 48 reports by companies from 7 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. |
|---|---|
| 규제 정보 | 1,2-Benzenediol, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (18.8%)Acute Tox. 4 (16.7%)Skin Irrit. 2 (100%)Eye Irrit. 2 (97.9%)Acute Tox. 4 (14.6%)STOT SE 3 (97.9%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | UX1910000 |
| 운송 번호(UN) | 2811 |
| 관세 코드 | 29072990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39 |
| 포장분류 | III |
| 위험 등급 | 6.1(b)Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| 기존화학 물질 | KE-10873 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
A novel enzyme inhibitor agent