1-메틸-2-이미다졸카르복스알데히드

1-Methyl-2-imidazolecarboxaldehyde

HCID 139575CAS 13750-81-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cn1ccnc1C=O
InChIKey: UEBFLTZXUXZPJO-UHFFFAOYSA-N
분자식: C5H6N2O
평균 분자량: 110.11 g/mol
단동위원소 질량: 110.04801281

이름 및 식별자

우선 이름: 1-Methyl-2-imidazolecarboxaldehyde
IUPAC: 1-methylimidazole-2-carbaldehyde
현지명: 1-메틸-2-이미다졸카르복스알데히드
영어명: 1-Methyl-2-imidazolecarboxaldehyde
분자식: C5H6N2O
분자량: 110.11

이름 및 동의어

1-Methyl-2-imidazolecarboxaldehyde1H-Imidazole-2-carboxaldehyde, 1-methyl-Imidazole-2-carboxaldehyde, 1-methyl-DTXSID10160205RefChem:231628DTXCID6082696629-142-7UEBFLTZXUXZPJO-UHFFFAOYSA-N13750-81-71-Methyl-1H-imidazole-2-carbaldehyde1-methylimidazole-2-carbaldehyde1-Methylimidazole-2-carboxaldehyde

이름 더 보기

1-메틸-2-이미다졸카르복스알데히드TIMTEC-BB SBB0043381-Methyl IMidazole-2-Aldehyde1-Methyl-1H-Imidazole-2-Carbal1-Methyl-2-imidazolecarbaldehyde

MFCD013213081-methyl-1H-imidazole-2-carboxaldehyde1-methylimidazol-2-aldehydeSCHEMBL2027982-FORMYL-1-METHYLIMIDAZOLEAC-24711AS-19537F2101-0177

데이터베이스 식별자

CAS: 13750-81-7
PubChem CID: 139575
DTXSID: DTXSID10160205
EC Number: 629-142-7
Nikkaji: J132.807G

물성

구조 계산 물성

XLogP: -0.2
극성 표면적: 34.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 8
형식 전하: 0
복잡도: 94.4

물리화학적 성질

녹는점: 36 · 36-39 °C (lit.)
끓는 점: 70 · 70-74 °C/1 mmHg (lit.)
밀도: 1.2111 · 1.2111 (rough estimate)
굴절률: 1.509 · 1.5090 (estimate)
인화점: 215 °F · 215 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 4.17 · 4.17±0.25(Predicted)
물리적 상태: 액체
색상: 무색~황색으로 투명함
수용성: 물에 용해됩니다.
InChI: InChI=1S/C5H6N2O/c1-7-3-2-6-5(7)4-8/h2-4H,1H3
InChIKey: UEBFLTZXUXZPJO-UHFFFAOYSA-N
SMILES: C1(C=O)N(C)C=CN=1
NIST: 1 H-imidazole-2-carboxaldehyde, · 1H-imidazole-2-carboxaldehyde, 1-methyl-(13750-81-7)

화학적 성질

White to yellow crystalline mass,

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 42 reports by companies from 5 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: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도1-Methyl-2-imidazolecarboxaldehyde may be used in the synthesis of:Schiff basesligand N,N-dimethyl-N′-(1-methylimidazole-2-ylmethyl)-ethylenediamine[(bis(1-methylimidazol-2-yl)methyl)(2-(pyridyl-2-yl)ethyl)amine]

일반 설명1-Methyl-2-imidazolecarboxaldehyde is a heterocyclic building block. It affords tripodal ligands on condensation reaction with tris-(2-aminoethyl)amine (tren). These tripodal ligands react with iron(III) salts in the presence of air to afford iron(II) complexes. Its vibrational spectral studies have been reported.