1-벤질-1H-이미다졸-5-카르복스알데하이드

1-Benzyl-1H-imidazole-5-carboxaldehyde

HCID 2773239CAS 85102-99-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=Cc1cncn1Cc1ccccc1
InChIKey: QONDAZCJAPQGRX-UHFFFAOYSA-N
분자식: C11H10N2O
평균 분자량: 186.21 g/mol
단동위원소 질량: 186.07931295

이름 및 식별자

우선 이름: 1-Benzyl-1H-imidazole-5-carboxaldehyde
IUPAC: 3-benzylimidazole-4-carbaldehyde
현지명: 1-벤질-1H-이미다졸-5-카르복스알데하이드
영어명: 1-Benzyl-1H-imidazole-5-carboxaldehyde
분자식: C11H10N2O
분자량: 186.21

이름 및 동의어

85102-99-41-Benzyl-1H-imidazole-5-carboxaldehydeDTXSID80378299RefChem:227910DTXCID20329326813-383-11-benzyl-1H-imidazole-5-carbaldehyde3-benzylimidazole-4-carbaldehyde3-Benzyl-3H-imidazole-4-carbaldehydeMFCD021795393-Benzyl-3H-imidazole-4-carboxaldehyde1-benzyl-5-imidazole aldehyde

이름 더 보기

1-벤질-1H-이미다졸-5-카르복스알데하이드160175AKOS BB-8933TIMTEC-BB SBB010121ASINEX-REAG BAS 124336441-Benzyl-1H-imidazole-5-carbox1-BENZYLIMIDAZOLE-5-CARBALDEHYDE1-(Benzyl)-1H-imidazol-5-carbaldehyde

CHEMBL191540SCHEMBL17577591-benzyl-5-imidazolecarbaldehyde1-benzyl-5-imidazole carbaldehydeQONDAZCJAPQGRX-UHFFFAOYSA-NSBB010121AKOS000302803PB14288

데이터베이스 식별자

CAS: 85102-99-4
PubChem CID: 2773239
DTXSID: DTXSID80378299
ChEMBL: CHEMBL191540
EC Number: 813-383-1
Nikkaji: J1.286.674G

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 34.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 190

물리화학적 성질

녹는점: 46 · 46-49°C
끓는 점: 201 · 201-203 °C(Press: 23 Torr)
밀도: 1.12 · 1.12±0.1 g/cm3(Predicted)
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: DCM에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 3.65 · 3.65±0.13(Predicted)
색상: 옅은 노랑
InChI: 1S/C11H10N2O/c14-8-11-6-12-9-13(11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2
InChIKey: QONDAZCJAPQGRX-UHFFFAOYSA-N
SMILES: O=Cc1cncn1Cc2ccccc2

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 2 reports by companies from 2 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.