메틸벤조옥사졸

2-Methylbenzoxazole

HCID 7225CAS 95-21-6
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기본 정보

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 물성

XLogP
2.2
극성 표면적
26 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
0
무거운 원자 수
10

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

물리화학적 성질

녹는점
5 · 5-10 °C(lit.)
끓는 점
178 °C · 178 °C(lit.)
밀도
1.121 g/mL · 1.121 g/mL at 25 °C(lit.)
굴절률
20 · n20/D 1.548(lit.)
FEMA
4398 · 4398 | 2-METHYL-4,5-BENZOXAZOLE
인화점
167 °F · 167 °F

화학적 성질

clear colourless to yellow liquid

안전 및 규제

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

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

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

추가 설명

정의ChEBI: A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted by a methyl group at position 2.

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