Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2,3-디메틸인돌
2,3-디메틸인돌 · 2,3-DIMETHYL-1H-INDOLE · 1H-Indole, 2,3-dimethyl- · NSC 24936 · 2,3-dimethyl-indol · 2,3-DIMETHYLINDOLE · 2,3-DIMETHYLINDOLINE · 2.3.3-Trimethyl-6,7-
식별자 및 물리적 특성
| CAS No. | 91-55-4 |
|---|---|
| 분자식 | C10H11N |
| 평균 분자량 | 145.2 g/mol |
| 단동위원소 질량 | 145.08914936 g/mol |
| SMILES | Cc1[nH]c2ccccc2c1C |
| InChIKey | PYFVEIDRTLBMHG-UHFFFAOYSA-N |
| PubChem CID | 7053 |
| ChEMBL | CHEMBL3252119 |
| EC No. | 202-076-2 |
| DTXSID | DTXSID6059027 |
| 현지명 | 2,3-디메틸인돌 |
화학 및 물리적 성질
| XLogP | 2.8 |
|---|---|
| 극성 표면적 | 15.8 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 0 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 144 |
| 증기압 | 0.00179 [mmHg] |
| Physical Description | White crystalline solid[Alfa Aesar MSDS] |
| Kovats Retention Index | 1490.31476148414991477.21507.4257.32255.4825022539 |
| 녹는점 | 105-107 °C (lit.) |
| 끓는 점 | 285 °C (lit.) |
| 밀도 | 1.0641 (estimate) |
| 굴절률 | 1.6030 (estimate) |
| 인화점 | 285°C/750mm |
| 저장 조건 | under inert gas (nitrogen or Argon) at 2–8 °C |
| pKa(산도 계수) | 17.87±0.30(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | White to Amber |
| BRN | 116662 |
| InChI | InChI=1S/C10H11N/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6,11H,1-2H3 |
| InChIKey | PYFVEIDRTLBMHG-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=CC=C2)C(C)=C1C |
| NIST | 1H-Indole, 2,3-dimethyl-(91-55-4) |
| EPA | 1H-Indole, 2,3-dimethyl- (91-55-4) |
화학적 성질
White to yellow powder
안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (50%): 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 2 reports by companies from 2 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 | 1H-Indole, 2,3-dimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| 유해성 요약 | May cause irritation[Alfa Aesar MSDS] See 3-Methylindole. |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Irrit. 2 (50%)Eye Irrit. 2A (50%)STOT SE 3 (50%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | NL7185000 |
| 관세 코드 | 29339900 |
| 안전 문구(S) | 24/25 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2,3-Dimethylindole has been used to study the mechanism of oxidation of 2,3-dimethylindole by peroxodisulphate and peroxomonosulphate anions to 2-methylindole-2-carbaldehyde. It has been used to study the behaviour of methylindoles in the agilent multimode ion source by atmospheric pressure chemical ionization mass spectrometry.