5-메틸-1H-이미다졸-4-카르브알데히드

5-Methyl-1H-imidazole-4-carbaldehyde

HCID 2795887

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 68282-53-1
표준 SMILES: Cc1[nH]cnc1C=O
InChIKey: KMWCSNCNHSEXIF-UHFFFAOYSA-N
분자식: C5H6N2O
평균 분자량: 110.116 g/mol
단동위원소 질량: 110.04801281

이름 및 식별자

우선 이름: 5-Methyl-1H-imidazole-4-carbaldehyde
IUPAC: 5-Methyl-1H-imidazole-4-carbaldehyde
현지명: 5-메틸-1H-이미다졸-4-카르브알데히드
영어명: 5-Methyl-1H-imidazole-4-carbaldehyde
분자식: C5H6N2O
분자량: 110.11

이름 및 동의어

5-메틸-1H-이미다졸-4-카르브알데히드4-METHYL-1H-IMIDAZOLE-5-CARBALDEHYDESB 01366ZINC00164641392154_ALDRICH4-METHYL-5-FORMYLIMIDAZOLE4-FORMYL-5-METHYLIMIDAZOLE5-FORMYL-4-METHYLIMIDAZOLE5-Formyl-4-methyl-1H-imidazole4-METHYL-5-IMIDAZOLECARBALDEHYDE4-METHYL-5-IMIDAZOLECARBOXALDEHYDE

데이터베이스 식별자

CAS: 68282-53-1
PubChem CID: 2795887
DTXSID: DTXSID90383814
EC Number: 628-936-0
Nikkaji: J913.373I

물성

구조 계산 물성

XLogP: 0.3
극성 표면적: 45.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 8
형식 전하: 0
복잡도: 94

물리화학적 성질

녹는점: 168 · 168-170 °C (lit.)
끓는 점: 362.8 · 362.8±22.0 °C(Predicted)
밀도: 1.238 · 1.238±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 11.48 · 11.48±0.10(Predicted)
물리적 상태: 가루
색상: Faint orange
수용성: 물에 용해됨, (23 g/L) (25°C).
InChI: InChI=1S/C5H6N2O/c1-4-5(2-8)7-3-6-4/h2-3H,1H3,(H,6,7)
InChIKey: KMWCSNCNHSEXIF-UHFFFAOYSA-N
SMILES: C1NC(C=O)=C(C)N=1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
HS 번호: 29332900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도4-Methyl-5-imidazolecarboxaldehyde is suitable for use in the synthesis of the following:1,3-bis[(4-methyl-5-imidazol-1-yl)ethylideneamino]-propan-2-ol (BIPO).1,3-bis[(4-methyl-5-imidazol-1-yl)ethylideneamino]propane (BIP).{acetatoaqua[[(4-methylimidazol-5-yl)methylene]histamine]-copper(II)} perchlorate.Schiff base condensates with tris(2-aminoethyl)amine (tren) or tris(3-aminopropyl)amine (trpn).It may be used in the synthesis of the following:Imidazolate-based metal organic framework (MOF) membrane.3,11-bis(4-imidazolylmethyl)-7-methyl-3,7,11,17-tetraazabicyclo[11.3.1]hepta-deca-1(17),13,15-triene, a 4-imidazolyl derivative of a 14-membered tetraazamacrocycle.Cu(II) eight and six coordinate compounds.

일반 설명4-Methyl-5-imidazolecarboxaldehyde is an imidazole carboxaldehyde.