N-벤질피페리딘-4-카르복스알데히드

1-Benzylpiperidine-4-carbaldehyde

HCID 89584CAS 22065-85-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=CC1CCN(Cc2ccccc2)CC1
InChIKey: SGIBOXBBPQRZDM-UHFFFAOYSA-N
분자식: C13H17NO
평균 분자량: 203.28 g/mol
단동위원소 질량: 203.13101417

이름 및 식별자

우선 이름: 1-Benzylpiperidine-4-carbaldehyde
IUPAC: 1-benzylpiperidine-4-carbaldehyde
현지명: N-벤질피페리딘-4-카르복스알데히드
영어명: N-Benzylpiperidine-4-carboxaldehyde
분자식: C13H17NO
분자량: 203.28

이름 및 동의어

1-Benzylpiperidine-4-carbaldehyde1-Benzyl-4-formylpiperidineS5RKG3HX5A4-piperidinecarboxaldehyde, 1-(phenylmethyl)-N-BENZYL-4-FORMYLPIPERIDINEDTXSID201765541-(PHENYLMETHYL)-4-PIPERIDINECARBOXALDEHYDEEINECS 244-757-7RefChem:75015DTXCID8099045244-757-722065-85-6

이름 더 보기

N-벤질피페리딘-4-카르복스알데히드Benzylpiperidine-4-carboxaldehydeN-Benzyl-4-Piperidinecarboxaldehyde95%N-Benzylpiperidine-4-carboxaldehyde 95%1-(Phenylmethyl)-4-piperidinecarbaldehyde1-Benzyl-4-piperidinecarboxaldehyde,1-Benzyl-4-formylpiperidine1-Benzyl-4-formylpiperidine, [(4-Formylpiperidin-1-yl)methyl]benzeneZERO/005913

1-Benzyl-4-piperidinecarboxaldehydeN-Benzylpiperidine-4-carboxaldehyde1-Benzylpiperidine-4-carboxaldehyde1-benzyl-4-piperidine-carboxaldehydeMFCD022589021-benzyl-piperidine-4-carbaldehydeDonepezil Aldehyde Impurity4-FORMYL-1-BENZYLPIPERIDINE

데이터베이스 식별자

CAS: 22065-85-6
PubChem CID: 89584
DTXSID: DTXSID20176554
UNII: S5RKG3HX5A
EC Number: 244-757-7
Nikkaji: J285.424D

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 20.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 191

물리화학적 성질

녹는점: 145 · 145-149 °C
끓는 점: 315.4 °C/760 · 315.4 °C/760 mmHg
밀도: 1.026 g/mL · 1.026 g/mL at 25 °C
굴절률: 20 · n20/D 1.537
인화점: 230 °F · >230 °F
저장 조건: -20 °C · Inert atmosphere,Store in freezer, under -20°C
용해도: Acetone (Slightly), Chloroform (Slightly), Dichloromethane (Slightly), DMSO (Sli
물리적 상태: 액체
산도 계수 (pKa): 8.04 · 8.04±0.10(Predicted)
색상: 무색~담황색 투명
InChI: InChI=1S/C13H17NO/c15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2
InChIKey: SGIBOXBBPQRZDM-UHFFFAOYSA-N
SMILES: N1(CC2=CC=CC=C2)CCC(C=O)CC1

화학적 성질

Colorless Oil

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (89.4%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (10.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (89.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (10.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 4 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 CategoriesAcute Tox. 3 (89.4%)；Skin Irrit. 2 (10.6%)；Eye Dam. 1 (89.4%)；Eye Irrit. 2 (10.6%)

안전 데이터

wgk: 3
ridadr: UN 2810 6.1/PG 3
HS 번호: 29333990
risk_code: 25-41
hazard_code: T
safety_code: 26-28-36/37/39
포장분류: Ⅲ
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 1건

용도Reactant for:Stereospecific allylic alkylationReactions of Grignard reagents with carbonyl compoundsFluorodenitrations and nitrodehalogenations for labeled PET ligands and fluoropharmaceuticalsSelective α1 receptor antagonistsReactant for synthesis of:DonepezilMCH-R1 antagonists