5-메틸-1,3-벤조디옥솔

1,3-Benzodioxole, 5-methyl-

HCID 81564CAS 7145-99-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1ccc2c(c1)OCO2
InChIKey: GHPODDMCSOYWNE-UHFFFAOYSA-N
분자식: C8H8O2
평균 분자량: 136.15 g/mol
단동위원소 질량: 136.0524295

이름 및 식별자

우선 이름: 1,3-Benzodioxole, 5-methyl-
IUPAC: 5-methyl-1,3-benzodioxole
현지명: 5-메틸-1,3-벤조디옥솔
영어명: 5-METHYL-1,3-BENZODIOXOLE
분자식: C8H8O2
분자량: 136.15

이름 및 동의어

5-Methyl-1,3-benzodioxole7145-99-51,3-Benzodioxole, 5-methyl-Toluene, 3,4-methylenedioxy-AI3-20481EINECS 230-453-1DTXSID90221641NSC 15642RefChem:413836DTXCID20144132230-453-1InChI=1/C8H8O2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-4H,5H2,1H

이름 더 보기

5-메틸-1,3-벤조디옥솔TIMTEC-BB SBB0081525-methyl-3-benzodioxole3,4-methylenedioxy-toluen1,2-(Methylenedioxy)-4-methylbenzene

5-methylbenzo[d][1,3]dioxole3,4-(Methylenedioxy)toluene3,4-MethylenedioxytolueneMFCD000058334-METHYL-1,2-METHYLENEDIOXYBENZENENSC-156425-methyl-2H-1,3-benzodioxoleNSC15642

데이터베이스 식별자

CAS: 7145-99-5
PubChem CID: 81564
DTXSID: DTXSID90221641
UNII: 27N5CS5GH7
EC Number: 230-453-1
Nikkaji: J25.377D

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 18.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 124

물리화학적 성질

끓는 점: 199 · 199-200 °C (lit.)
밀도: 1.135 g/mL · 1.135 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.532(lit.)
인화점: 169 °F · 169 °F
저장 조건: 2 · 2-8°C
물리적 상태: liquid
InChI: 1S/C8H8O2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-4H,5H2,1H3
InChIKey: GHPODDMCSOYWNE-UHFFFAOYSA-N
SMILES: Cc1ccc2OCOc2c1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): 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 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
rtecs: DF4921090
risk_code: 22-41
hazard_code: Xn
safety_code: 26-39
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도3,4-(Methylenedioxy)toluene can be used as a cation scavenger for the selective cleavage of 4-(3,4-dimethoxyphenyl)benzyl (DMPBn) ethers affording the corresponding deprotected products in the presence of trifluoroacetic acid (TFA) in anhydrous CH2Cl2.It can also be used as a starting material to prepare: 1,3-Benzodioxole-5-carboxaldehyde via photooxidation using CBr4. 6-Methyl-1,3-benzodioxole-5-carboxaldehyde by treating with dichloromethylmethyl ether and TiCl4.