1-메틸-1H-이미다졸-5-카르복스알데히드

1-methyl-1H-imidazole-5-carbaldehyde

HCID 573592CAS 39021-62-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cn1cncc1C=O
InChIKey: BNYKZFOZWZMEJD-UHFFFAOYSA-N
분자식: C5H6N2O
평균 분자량: 110.11 g/mol
단동위원소 질량: 110.04801281

이름 및 식별자

우선 이름: 1-methyl-1H-imidazole-5-carbaldehyde
IUPAC: 3-methylimidazole-4-carbaldehyde
현지명: 1-메틸-1H-이미다졸-5-카르복스알데히드
영어명: 1-METHYL-1H-IMIDAZOLE-5-CARBOXALDEHYDE
분자식: C5H6N2O
분자량: 110.11

이름 및 동의어

1-Methyl-1H-imidazole-5-carbaldehyde39021-62-0DTXSID30341519RefChem:433836DTXCID00292600626-778-71-Methyl-1H-imidazole-5-carboxaldehyde3-methylimidazole-4-carbaldehyde3-Methyl-3H-imidazole-4-carbaldehydeMFCD000304391-Methyl-5-imidazolecarboxaldehyde1H-IMIDAZOLE-5-CARBOXALDEHYDE, 1-METHYL-

이름 더 보기

1-메틸-1H-이미다졸-5-카르복스알데히드1-METHYLIMIDAZOLE-5-CARBOXALDEYDETIMTEC-BB SBB0101225-Formyl-1-methyl-1H-imidazole1-Methyl-5-iMidazolecarbaldehyde1-methylimidazole-5-methylaldehyde1-Methyl-1H-imidazol-5-carbaldehyde

1-Methylimidazole-5-carboxaldehyde1-methyl-imidazole-5-carbaldehydeCS-W0112791-Methyl-1H-imidazole-5-carbaldehyde #Z10657684661-methylimidazole-5-carbaldehyde5-formyl-1-methylimidazoleSCHEMBL52612

데이터베이스 식별자

CAS: 39021-62-0
PubChem CID: 573592
DTXSID: DTXSID30341519
ChEMBL: CHEMBL190795
EC Number: 626-778-7
Nikkaji: J618.468E

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: 52 · 52-57 °C
끓는 점: 120 · 120-130°C 2mm
밀도: 1.14 · 1.14±0.1 g/cm3(Predicted)
인화점: 230 °F · >230 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 3.87 · 3.87±0.10(Predicted)
물리적 상태: 고체
색상: 연노랑
InChI: InChI=1S/C5H6N2O/c1-7-4-6-2-5(7)3-8/h2-4H,1H3
InChIKey: BNYKZFOZWZMEJD-UHFFFAOYSA-N
SMILES: C1N(C)C(C=O)=CN=1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (89.1%)

안전 데이터

wgk: 3
HS 번호: 29332900
risk_code: 22-36/37/38-43
hazard_code: Xn,Xi
safety_code: 26-37/39
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도1-Methyl-1H-imidazole-5-carbaldehyde used as a photoresponsive polymer and metal-organic backbone material for the preparation of hybrid matrix membranes.