메틸벤조옥사졸

2-Methylbenzoxazole

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기본 정보

CAS: 95-21-6
표준 SMILES: Cc1nc2ccccc2o1
InChIKey: DQSHFKPKFISSNM-UHFFFAOYSA-N
분자식: C8H7NO
평균 분자량: 133.15 g/mol
단동위원소 질량: 133.05276384

개요

2-methylbenzoxazole is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted by a methyl group at position 2. It has a role as a flavouring agent and a fluorochrome. It derives from a hydride of a 1,3-benzoxazole.

이름 및 식별자

우선 이름: 2-Methylbenzoxazole
IUPAC: 2-methyl-1,3-benzoxazole
현지명: 메틸벤조옥사졸
영어명: 2-Methylbenzoxazole
분자식: C8H7NO
분자량: 133.15

이름 및 동의어

2-Methylbenzoxazole95-21-62-Methyl-1,3-benzoxazole2-MethylbenzoxazolBENZOXAZOLE, 2-METHYL-2-Methyl-4,5-benzo-oxazoleNSC-3824Z0P021V3TICHEBI:51603DTXSID50870432RefChem:475977DTXCID90818156

이름 더 보기

메틸벤조옥사졸2-메틸벤즈옥사졸2-메틸벤족사졸TABAXOLusafek-982methyl benzoxoleMETHYLBENZOXAZOLE

202-399-92-Methylbenzo[d]oxazole2-methyl-benzoxazoleBenzoxazole, methyl-2-Methyl-4,5-benzoxazoleUSAF EK-9822-methyl-benzooxazoleMFCD00005771

데이터베이스 식별자

CAS: 95-21-6
PubChem CID: 7225
DTXSID: DTXSID50870432
ChEBI: CHEBI:51603
UNII: Z0P021V3TI
EC Number: 202-399-9
Nikkaji: J36.854G

물성

구조 계산 물성보충 중

XLogP: 2.2
극성 표면적: 26 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 126

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

FragrancesFragrance Ingredient (2-Methylbenzoxazole) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density1.109-1.115

Flavoring AgentsEU Flavoring substances

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Danger

H226 (66.7%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 135 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Benzoxazole, 2-methyl-

2-Methylbenzoxazole: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Benzoxazole, 2-methyl-: Human health tier I assessment

Hazards SummaryA severe skin and eye irritant; Oral LD40 (mouse) = 1,100 mg/kg; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See 2-Mercaptobenzoxazole.

Hazard Classes and CategoriesFlam. Liq. 3 (66.7%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DM4850000
ridadr: UN 1760
HS 번호: 29349990
risk_code: 22-36/37/38-41-37/38-34-20/21/22
hazard_code: Xn,Xi,C

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

UsesUsed as flavoring agent; [JECFA]

Use Classification · 3건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationBenzoxazole, 2-methyl-: ACTIVE

응용 분야

용도2-Methylbenzoxazole has been used in synthesis of bis-styryl dyes. It is also used in medicine and for the synthesis of other organic compounds.

상·하류 제품 정보

상류 원료

1,3-데카디인 2-헥실벤족사졸 Phenol, 2-(1-iminoethyl)-2'-요오도아세트아닐리드 2-아세트아미도페놀 1-(2-하이드록시페닐)에탄-1-원옥심 2'-BROMOACETANILIDE 1,3-Bis(chloromethyl)-1,1,3,3-tetramethyldisiloxane

화합물 노트

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기본 정보

CAS: 95-21-6
표준 SMILES: Cc1nc2ccccc2o1
InChIKey: DQSHFKPKFISSNM-UHFFFAOYSA-N
분자식: C8H7NO
평균 분자량: 133.15 g/mol
단동위원소 질량: 133.05276384

개요