tert-Butyl 3-oxocyclobutylcarbamate

HCID 23374584

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 154748-49-9
표준 SMILES: CC(C)(C)OC(=O)NC1CC(=O)C1
InChIKey: FNHPTFKSPUTESA-UHFFFAOYSA-N
분자식: C9H15NO3
평균 분자량: 185.22 g/mol
단동위원소 질량: 185.10519334

이름 및 식별자

우선 이름: tert-Butyl 3-oxocyclobutylcarbamate
IUPAC: tert-butyl N-(3-oxocyclobutyl)carbamate
영어명: Carbamic acid, (3-oxocyclobutyl)-, 1,1-dimethylethyl ester (9CI)
분자식: C9H15NO3
분자량: 185.22

이름 및 동의어

tert-butyl 3-oxocyclobutylcarbamateRefChem:893460817-050-1154748-49-9tert-butyl (3-oxocyclobutyl)carbamatetert-butyl N-(3-oxocyclobutyl)carbamate(3-Oxo-cyclobutyl)-carbamic acid tert-butyl ester3-(BOC-AMINO)CYCLOBUTANONEMFCD097518723-Boc-amino-cyclobutanone3-(Boc-amino)-1-cyclobutanoneDTXSID10633469

이름 더 보기

3-(Boc-amino)cycLtert-butyl 3-oxocyclobuty...ert-Butyl3-oxocyclobutylcarbamateTert-butyl3-oxocyclobutylcarbamateCarbamicacid,(3-oxocyclobutyl)-,1,1-

CARBAMIC ACID, (3-OXOCYCLOBUTYL)-, 1,1-DIMETHYLETHYL ESTER3-(TERT-BUTYLOXYCARBONYLAMINO)CYCLOBUTAN-1-ONEAKOS005257611GS-4199PB26485SY007000Carbamic acid, (3-oxocyclobutyl)-, 1,1-dimethylethyl ester (9CI)BCP09583

데이터베이스 식별자

CAS: 154748-49-9
PubChem CID: 23374584
DTXSID: DTXSID10633469
EC Number: 817-050-1

물성

구조 계산 물성

XLogP: 0.4
극성 표면적: 55.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 222

물리화학적 성질

녹는점: 120 · 120-125℃
끓는 점: 302.1 · 302.1±31.0 °C(Predicted)
밀도: 1.1 · 1.10±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 11.6 · 11.60±0.20(Predicted)
색상: Light yellow to Yellow to Orange
InChI: InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-6-4-7(11)5-6/h6H,4-5H2,1-3H3,(H,10,12)
InChIKey: FNHPTFKSPUTESA-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NC1CC(=O)C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.