디메틸아니솔

2,3-Dimethylanisole

HCID 76269CAS 2944-49-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cccc(C)c1C
InChIKey: BLMBNEVGYRXFNA-UHFFFAOYSA-N
분자식: C9H12O
평균 분자량: 136.19 g/mol
단동위원소 질량: 136.088815

이름 및 식별자

우선 이름: 2,3-Dimethylanisole
IUPAC: 1-methoxy-2,3-dimethylbenzene
현지명: 디메틸아니솔
영어명: 2,3-Dimethylanisole
분자식: C9H12O
분자량: 136.19

이름 및 동의어

2,3-Dimethylanisole2944-49-21-Methoxy-2,3-dimethylbenzene3-Methoxy-o-xyleneBenzene, 1-methoxy-2,3-dimethyl-1,2-Dimethyl-6-methoxybenzene1O9C26L62BEINECS 220-948-0NSC-137144BLMBNEVGYRXFNA-UHFFFAOYSA-DTXSID60183646NSC 137144

이름 더 보기

2,3-Dimethylanisole>2,3-DIMETHYLANISOLE 97%2,3-Dimethylanisole,97%1,2-Dimethyl-3-methoxybenzene2,3-DiMethylanisole, 97% 100GR2,3-Dimethylphenol methyl ether

RefChem:81848DTXCID00106137220-948-0BLMBNEVGYRXFNA-UHFFFAOYSA-NInChI=1/C9H12O/c1-7-5-4-6-9(10-3)8(7)2/h4-6H,1-3H32,3-dimethyl-anisoledimethylanisoleMFCD00008376

데이터베이스 식별자

CAS: 2944-49-2
PubChem CID: 76269
DTXSID: DTXSID60183646
UNII: 1O9C26L62B
EC Number: 220-948-0
Nikkaji: J149.886J

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 9.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 101

실험 및 물리화학적 성질

SpringerMaterials PropertiesDiamagnetic susceptibility

물리화학적 성질

녹는점: 29 °C · 29 °C(lit.)
끓는 점: 195 °C · 195 °C(lit.)
밀도: 0.984 g/mL · 0.984 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.52(lit.)
인화점: 155 °F · 155 °F
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: powder to lump
Specific Gravity: 0.984 · 0.984
색상: 흰색에서 거의 흰색
수용성: 섞일 수 없음
BRN: 1859736 · 1859736
InChI: InChI=1S/C9H12O/c1-7-5-4-6-9(10-3)8(7)2/h4-6H,1-3H3
InChIKey: BLMBNEVGYRXFNA-UHFFFAOYSA-N
SMILES: C1(OC)=CC=CC(C)=C1C
LogP: 3.211 · 3.211 (est)
NIST: 2 · 2,3-Dimethylanisole(2944-49-2)

화학적 성질

clear light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29093090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25

화학 및 산업

응용 분야

용도2,3-Dimethylanisole is used as starting reagent in the synthesis of biphenyl-indanone A, a positive allosteric modulator of the metabotropic glutamate receptor subtype 2. It can be used to produce 2-methoxy-6-methyl-benzaldehyde by heating.