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1-메틸이미다졸

1-Methylimidazole

HCID 1390
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
616-47-7
표준 SMILES
Cn1ccnc1
InChIKey
MCTWTZJPVLRJOU-UHFFFAOYSA-N
분자식
C4H6N2
평균 분자량
82.1 g/mol
단동위원소 질량
82.0530982

개요

1-methyl-1H-imidazole is a 1H-imidazole having a methyl substituent at the N-1 position.

이름 및 식별자

우선 이름
1-Methylimidazole
IUPAC
1-methylimidazole
현지명
1-메틸이미다졸
영어명
1-Methylimidazole
분자식
C4H6N2
분자량
82.1

이름 및 동의어

1-methylimidazole1-Methyl-1H-imidazole616-47-7N-Methylimidazole1H-Imidazole, 1-methyl-IMIDAZOLE, 1-METHYL-DTXSID60522911-methyl-1H-imidazol-3-iumP4617QS63YNSC-88064DTXCID6030863CHEBI:113454
이름 더 보기
1-메틸이미다졸메틸이미다졸메틸이미다졸.1H-이미다졸,1-메틸-1-메틸이미다졸(1-METHYLIMIDAZOLE)MIMMeImmethyl imidazoleN-methylimidazole (1-methylimidazole)N-methyl midazoleN-methyl glyoxaline
RefChem:76394210-484-7N-methylimidazol1-methylimidazol1-methylimdazolen-methyl imidazoleN1-MethylimidazoleMFCD00005292

데이터베이스 식별자

CAS
616-47-7
PubChem CID
1390
DTXSID
DTXSID6052291
ChEMBL
CHEMBL543
ChEBI
CHEBI:113454
UNII
P4617QS63Y
EC Number
210-484-7
Nikkaji
J1.664K

물성

구조 계산 물성보충 중

XLogP
-0.1
극성 표면적
17.8 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
1
회전 가능 결합 수
0
무거운 원자 수
6
형식 전하
0
복잡도
44.8

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Imidazoles
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesDensity
LogP-0.06
Density1.0325 @25 °C
Boiling Point196 °C @760 [mm Hg]
Melting Point-6 °C
Vapor Pressure0.47 [mmHg]
Physical Description · 2건

Liquid

Colorless to yellow hygroscopic liquid; [Alfa Aesar MSDS]

Dissociation Constants6.95 (at 25 °C)

물리화학적 성질

녹는점
60 °C · −60 °C(lit.)
끓는 점

안전 및 규제

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

GHS 분류

GHS Classification · 6건

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

This chemical does not meet GHS hazard criteria for 0.1% (1 of 797) of reports.

Danger

H302 (96.9%): Harmful if swallowed [Warning Acute toxicity, oral]

유해성 정보

Regulatory Information · 4건

Chemical: 1H-Imidazole, 1-methyl-

1H-Imidazole, 1-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1H-Imidazole, 1-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

REACH registered substance: 1-methylimidazole (EC: 210-484-7)

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

Other Safety InformationEvaluation - 1H-Imidazole, 1-methyl-
Hazards Summary · 1건

Causes convulsions in oral and intraperitoneal lethal-dose studies of mice; [RTECS] Dermal LD50 (rabbit) = 400-640 mg/kg; Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion and skin absorption; [Alfa Aesar MSDS] See Imidazole.

Hazard Classes and Categories · 3건

Acute Tox. 4 (96.9%)

Acute toxicity (ingestion) - category 4

Acute Tox. 4 *

안전 및 보호

화학 및 산업

용도 및 제조

U.S. Production2023: 50,000 - <75,000 lb
Industry UsesProcessing aids not otherwise specified
General Manufacturing Information · 2건

All Other Basic Organic Chemical Manufacturing

1H-Imidazole, 1-methyl-: ACTIVE

응용 분야 · 2건

용도1-Methylimidazole is an aprotic solvent. It is a derivative of imidazole used in the production of pharmaceuticals, pesticides, ion exchange resins, dye intermediates, textile auxiliaries, photographic chemicals, and corrosion inhibitors. It can also be used as a catalyst for the manufacture of polyurethane and a curing agent for epoxy resins. For example, when 1-methylimidazole is added to an aqueous diethylenetriamine (DETA) solution, high CO2 loading can be achieved through phase separation of the absorbent during CO2 absorption[1].

일반 설명This product has been enhanced for catalysis. 1-Methylimidazole is a derivative of imidazole that is utilized in the manufacture of such classes of items as pharmaceuticals, pesticides, ion-exchange resins, dye intermediates, textile auxiliaries, photographic chemicals, and corrosion inhibitors. It is also used as a catalyst for manufacturing polyurethanes and a curing agent for epoxy resins.

제조 방법 · 1건

1-Methylimidazole is prepared mainly by two routes industrially. The main one is acid-catalysed methylation of imidazole by methanol. The second method involves the Radziszewski reaction from glyoxal, formaldehyde, and a mixture of ammonia and methylamine. (CHO)2 + CH2O + CH3NH2 + NH3 → H2C2N(NCH3)CH + 3 H2O The compound can be synthesized on a laboratory scale by methylation of imidazole at the pyridine-like nitrogen and subsequent deprotonation. Similarly, 1-methylimidazole may be synthesized by first deprotonating imidazole to form a sodium salt followed by methylation. H2C2N(NH)CH + CH3I → [H2C2(NH)(NCH3)CH]I [H2C2(NH)(NCH3)CH]I + NaOH → H2C2N(NCH3)CH + H2O + NaI

관련 반응

1,660건
반응 기록 만들기
HRID 4718 반응식
HRID 4718반응물로uspto-grants-1988_02
HRID 4719 반응식
HRID 4719반응물로uspto-grants-1988_02
HRID 4722 반응식
HRID 4722반응물로uspto-grants-1988_02
HRID 14350 반응식
HRID 14350반응물로uspto-grants-2010_06
HRID 21936 반응식
HRID 21936반응물로uspto-grants-1995_06
HRID 26628 반응식
HRID 26628반응물로uspto-grants-1979_04
HRID 29509 반응식
HRID 29509반응물로uspto-grants-2008_09
HRID 45111 반응식
HRID 45111반응물로uspto-grants-2013_09
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화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기
198 °C · 198 °C(lit.)
밀도
1.03 g/mL · 1.03 g/mL at 25 °C(lit.)
증기압
0.4 mm · 0.4 mm Hg ( 20 °C)
굴절률
20 · n20/D 1.495(lit.)
인화점
198 °F · 198 °F
저장 조건
30 °C · Store below +30°C.
용해도
클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태
액체
산도 계수 (pKa)
6.95 · 6.95(at 25℃)
Specific Gravity
1.031 · 1.031
색상
무색~황색으로 투명함
수소이온지수(pH)
9.5 · 9.5-10.5 (50g/l, H2O, 20℃)
생물학적 소스
synthetic
폭발한계
2.7 · 2.7-15.7%(V)
수용성
물과 섞일 수 있습니다.
BRN
105197 · 105197
Henry's Law Constant
6.9 · 6.9×101 mol/(m3Pa) at 25℃, Du et al. (2017)
안정성
안정적이지만 습기에 민감합니다. 산, 산무수물, 강산화제, 습기, 이산화탄소, 산염화물과 혼합되지 않습니다.
InChI
1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
InChIKey
MCTWTZJPVLRJOU-UHFFFAOYSA-N
SMILES
Cn1ccnc1
LogP
-0.19 at · -0.19 at 25℃
NIST
1 H-Imidazole, · 1H-Imidazole, 1-methyl-(616-47-7)
EPA
1 H-Imidazole, · 1H-Imidazole, 1-methyl- (616-47-7)
화학적 성질 · 1건

1-Methylimidazole or N-methylimidazole is an aromatic heterocyclic organic compound with the formula CH3C3H3N2. It is a colorless to yellow liquid, with an amine-like odor. It is miscible with water. N-methylimidazole is an important raw material for the synthesis of pharmaceutical intermediates, used in the preparation of losartan, nizofenone, 1-Methyl-1H-imidazole-5-carbonyl chloride hydrochloride and naphazoline hydrochloride, etc. It is also used as a specialty solvent, a base, and as a precursor to some ionic liquids.

Protective Action Criteria (PAC) · 3건

2.3 [mg/m3]

25 [mg/m3]

150 [mg/m3]

독성 정보

Adverse EffectsDermatotoxin - Skin burns.

안전 데이터

wgk
1
tsca
TSCA listed
rtecs
NI7000000
ridadr
UN 3267 8/PG 2
독성
LD50 orally in Rabbit: 1144 mg/kg LD50 dermal Rabbit > 400 - < 640 mg/kg
HS 번호
29332990
risk_code
21/22-34-19-11-20/21/22-52/53-24-22-40-37-21
hazard_code
C,Xn,F,T
safety_code
26-36-45-1/2-36/37/39-16-33-29-61
포장분류
III
위험 등급
8
기존화학 물질
KE-24298
F 고인화성물질
3-10
자연 발화 온도
977 °F
Hazard Classifications
Acute Tox. 3 DermalAcute Tox. 4 OralEye Dam. 1Repr. 2Skin Corr. 1B
스토리지 클래스
6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

상·하류 제품 정보

상류 원료

이미다졸4-클로로-3-니트로 안식향산디메틸 카보네이트1,2-다이메틸이미다졸

하류 제품

1-Ethyl-3-methylimidazolium tetrafluoroborate1-메틸-2-이미다졸카르복스알데히드1-METHYL-1H-IMIDAZOLE-2-CARBONYL CHLORIDE,97%1-Butyl-3-methylimidazolium tetrafluoroborate1H-이미다졸, 4,5-다이하이드로-2-(1-나프탈레닐메틸)-,모노하이드로클로라이드ETHYL 1-METHYL-1H-IMIDAZOLE-2-CARBOXYLATE1-ETHYL-3-METHYLIMIDAZOLIUM DICYANAMIDE크롤피리포스Nizofenone1-Butyl-3-methylimidazolium bromide1-Butyl-3-methylimidazolium hexafluorophosphate1-메틸-1H-이미다졸-2-카르복실산1-메틸-1H-이미다졸-5-카르보닐클로라이드염산염1-ETHYL-3-METHYLIMIDAZOLIUM BIS(TRIFLUOROMETHYLSULFONYL)IMIDELosartan클로르피리포스-메틸ETHYL 2-(1-METHYL-1H-IMIDAZOL-2-YL)-2-OXOACETATE1-플루오로-4-아이오도벤젠

추가 설명

정의ChEBI: 1-methyl-1H-imidazole is a 1H-imidazole having a methyl substituent at the N-1 position. It is a metabolite of 1-methyl-2-thioimidazole (methimazole). It inhibits bone resorption.