메틸3-옥시클로부탄카르복실레이트

Methyl 3-oxocyclobutane-1-carboxylate

HCID 13992367

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 695-95-4
표준 SMILES: COC(=O)C1CC(=O)C1
InChIKey: IHLHSAIBOSSHQV-UHFFFAOYSA-N
분자식: C6H8O3
평균 분자량: 128.13 g/mol
단동위원소 질량: 128.04734412

이름 및 식별자

우선 이름: Methyl 3-oxocyclobutane-1-carboxylate
IUPAC: methyl 3-oxocyclobutane-1-carboxylate
현지명: 메틸3-옥시클로부탄카르복실레이트
영어명: Methyl 3-oxocyclobutanecarboxylate
분자식: C6H8O3
분자량: 128.13

이름 및 동의어

695-95-4methyl 3-oxocyclobutane-1-carboxylateDTXSID00553889RefChem:815626DTXCID80504672813-718-1METHYL 3-OXOCYCLOBUTANECARBOXYLATEMethyl 3-oxo-cyclobutanecarboxylateMFCD00604222C6H8O33-Oxocyclobutanecarboxylic acid methyl ester3-METHOXYCARBONYLCYCLOBUTANONE

이름 더 보기

메틸3-옥시클로부탄카르복실레이트Methyl oxetane-3-carboxylate3-Oxo-cyclobutanecarboxylic acid methyl esterCarboplatin 10Methyl 3-oxo-cyclobutanec...Methyl 3-oxocyclobutan-1-carboxylate

CYCLOBUTANECARBOXYLIC ACID, 3-OXO-, METHYL ESTEREN300-104282Methyl 3-oxo-cyclobutanecarboxylate;Cyclobutanecarboxylic acid, 3-oxo-, methyl esterCarboplatin Impurity 28methyl 3-oxidanylidenecyclobutane-1-carboxylateSCHEMBL872959Methyl3-oxocyclobutanecarboxylateSTL5564

데이터베이스 식별자

CAS: 695-95-4
PubChem CID: 13992367
DTXSID: DTXSID00553889
EC Number: 813-718-1
Nikkaji: J583.069I

물성

구조 계산 물성

XLogP: -0.5
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 9
형식 전하: 0
복잡도: 142

물리화학적 성질

끓는 점: 188 · 188.0±33.0 °C(Predicted)
밀도: 1.219 g/ml · 1.219g/ml
저장 조건: 2 · 2-8°C
물리적 상태: 액체
색상: 무색
수용성: 물에 약간 용해됩니다.
InChI: InChI=1S/C6H8O3/c1-9-6(8)4-2-5(7)3-4/h4H,2-3H2,1H3
InChIKey: IHLHSAIBOSSHQV-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)CC(=O)C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H227 (66.7%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesFlam. Liq. 4 (66.7%)

안전 데이터

HS 번호: 2918300090

화학 및 산업

응용 분야 · 1건

용도Methyl 3-oxocyclobutanecarboxylate can be used as an intermediate for the synthesis of various pharmaceutical compounds. It is used for the preparation of novel imidazobenzazepine derivatives as dual H1/5-HT2A antagonists for the treatment of sleep disorders.