기본 정보
- 표준 SMILES
Cc1cc2ccccc2[nH]1- InChIKey
BHNHHSOHWZKFOX-UHFFFAOYSA-N- 분자식
- C9H9N
- 평균 분자량
- 131.17 g/mol
- 단동위원소 질량
- 131.07349929
개요
2-methyl-1H-indole is a methylindole that is 1H-indole substituted by a methyl group at position 2. It derives from a hydride of a 1H-indole.
이름 및 식별자
- 우선 이름
- 2-Methylindole
- IUPAC
- 2-methyl-1H-indole
- 현지명
- 2-메틸인돌린
- 영어명
- 2-Methylindole
- 분자식
- C9H9N
- 분자량
- 131.17
이름 및 동의어
2-METHYLINDOLE95-20-52-Methyl-1H-indole1H-Indole, 2-methyl-Indole, 2-methyl-DTXSID5059117I7CN58827INSC-7514CHEBI:49402RefChem:88341DTXCID8048947202-398-3
이름 더 보기
2-메틸인돌린메틸인돌린2-메틸-1H-인돌AURORA 15496a-Methylindol-Methylindole2-methyl-indolMETHYLINDOLE(2-)
MethylketoleMFCD00005616NSC 75142-METHYL INDOLE2-methylindolEINECS 202-398-3a-methylindolemethyl indole
데이터베이스 식별자
- CAS
95-20-5- PubChem CID
- 7224
- DTXSID
DTXSID5059117- ChEMBL
CHEMBL259419- ChEBI
CHEBI:49402- UNII
- I7CN58827I
- EC Number
- 202-398-3
- Nikkaji
- J3.949G
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 15.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 0
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 122
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Indoles
SpringerMaterials PropertiesAngular frequency
LogP2.53
Food AdditivesFood
Flavoring AgentsEU Flavoring substances
Vapor Pressure0.00603 [mmHg]
Physical DescriptionOff-white crystalline solid; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- 57 · 57-59 °C (lit.)
- 끓는 점
- 273 °C · 273 °C (lit.)
- 밀도
- 1 · 1,07 g/cm3
- 굴절률
- 1.607 · 1.6070 (estimate)
- 인화점
- 141 °C · 141 °C
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 용해도
- 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 17.57 · 17.57±0.30(Predicted)
- 물리적 상태
- 결정체, 플레이크 또는 결정성 분말
- 색상
- 노란색에서 붉은 보라색 또는 갈색
- 냄새
- 0.1 % · 디프로필렌 글리콜 중 0.10%. 배설물 냄새가 없는 스카톨보다 더 신선한 동물성 인돌
- 냄새 유형
- 동물
- 수용성
- 물에 불용성.
- BRN
- 109781 · 109781
- InChI
- 1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3
- InChIKey
- BHNHHSOHWZKFOX-UHFFFAOYSA-N
- SMILES
- Cc1cc2ccccc2[nH]1
- LogP
- 2.53 · 2.530
- NIST
- 1 H-Indole, · 1H-Indole, 2-methyl-(95-20-5)
- EPA
- 1 H-Indole, · 1H-Indole, 2-methyl- (95-20-5)
화학적 성질
Colorless needle or yellow to reddish-purple or brown crystals, flakes. Has an animal type odor.Soluble in ethanol and ether, insoluble in water.
안전 및 규제
GHS 분류
GHS Classification
Danger
H302 (13.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 80 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 1H-Indole, 2-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Methylindole: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LD50 (mouse) > 262 mg/kg; [RTECS] An irritant; Harmful by ingestion; [Alfa Aesar MSDS] See 3-Methylindole.
Hazard Classes and CategoriesAcute Tox. 4 (13.8%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- NM0345000
- ridadr
- 3335
- HS 번호
- 29339990
- risk_code
- 20/21/22-41
- hazard_code
- Xn,Xi
- safety_code
- 36/37-24/25-39-26
- F 고인화성물질
- 8-10-13-23
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing Information1H-Indole, 2-methyl-: ACTIVE
응용 분야
용도2-Methylindole is an intermediate in the synthesis of indole derivative with potential antifungal activities. It can be used as a raw material for the preparation of deacetylase (HDAC) inhibitor panobinostat.
제조 방법
2-Methylindole was synthesized from 2-Acetamidotoluene by the following procedure. 2-Acetamidotoluene was added to the mixture of anhydrous ether and sodium amide, heated to 240-260°C under the protection of nitrogen flow, kept for 10min, a large amount of gas was generated in the reaction, and the reaction ended when the gas stopped escaping, and cooled. Ethanol and warm water were added and heated to decompose the sodium derivative of 2-Methylindole and excess sodium amide. After cooling, it was extracted with ether. The extract was concentrated and then distilled, and the fractions at 119-126°C (0.4-0.53kPa) were collected to obtain 2-Methylindole with a yield of 80%-83%. The product can be purified by methanol recrystallization.
상·하류 제품 정보
상류 원료
하류 제품
추가 설명
정의ChEBI: 2-Methylindole is a methylindole that is 1H-indole substituted by a methyl group at position 2. It derives from a hydride of a 1H-indole.
관련 반응
214건
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