2-[(디메틸아미노)메틸렌]-1,3-사이클로헥산디온

2-[(Dimethylamino)methylidene]cyclohexane-1,3-dione

HCID 359353CAS 85302-07-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CN(C)C=C1C(=O)CCCC1=O
InChIKey: USUMAAZJCOVPIN-UHFFFAOYSA-N
분자식: C9H13NO2
평균 분자량: 167.2 g/mol
단동위원소 질량: 167.09462866

이름 및 식별자

우선 이름: 2-[(Dimethylamino)methylidene]cyclohexane-1,3-dione
IUPAC: 2-(dimethylaminomethylidene)cyclohexane-1,3-dione
현지명: 2-[(디메틸아미노)메틸렌]-1,3-사이클로헥산디온
영어명: 2-[(Dimethylamino)methylene]-1,3-cyclohexanedione
분자식: C9H13NO2
분자량: 167.21

이름 및 동의어

2-[(Dimethylamino)methylene]-1,3-cyclohexanedione2-[(dimethylamino)methylidene]cyclohexane-1,3-dione2-((Dimethylamino)methylene)-1,3-cyclohexanedione2-((dimethylamino)methylidene)cyclohexane-1,3-dioneRefChem:449876859-351-085302-07-42-((Dimethylamino)methylene)cyclohexane-1,3-dione2-Dimethylaminomethylenecyclohexane-1,3-dione2-(dimethylaminomethylidene)cyclohexane-1,3-dioneMFCD001721182-(dimethylaminomethylene)cyclohexane-1,3-dione

이름 더 보기

2-[(디메틸아미노)메틸렌]-1,3-사이클로헥산디온2-[(dimethylamino)methylene]-11,3-Cyclohexanedione, 2-[(dimethylamino)methylene]-2-Dimethylaminomethylenecyclohexane-1,3-dione - [D5065]

2-[(dimethylamino)methylene]cyclohexane-1,3-dione2-Dimethylaminomethylene-cyclohexane-1,3-dioneAKOS0006747492-dimethylaminomethylidenecyclohexane-1,3-dione2-(dimethylaminomethylene)-cyclohexane- 1,3-dione2-((Dimethylamino)-methylene)cyclohexane-1,3-dioneZ571077452-((dimethylamino)methylene)-cyclohexane-1,3-dione

데이터베이스 식별자

CAS: 85302-07-4
PubChem CID: 359353
DTXSID: DTXSID30326881
EC Number: 859-351-0
Nikkaji: J506.592E

물성

구조 계산 물성

XLogP: 0.4
극성 표면적: 37.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 223

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 116 °C · 116 °C(Solv: chloroform (67-66-3); ligroine (8032-32-4))
끓는 점: 274.5 · 274.5±40.0 °C(Predicted)
밀도: 1.19 · 1.190±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Sealed in dry,Store in freezer, under -20°C
물리적 상태: solid
산도 계수 (pKa): 3.11 · 3.11±0.20(Predicted)
InChI: 1S/C9H13NO2/c1-10(2)6-7-8(11)4-3-5-9(7)12/h6H,3-5H2,1-2H3
InChIKey: USUMAAZJCOVPIN-UHFFFAOYSA-N
SMILES: CN(C)\C=C1\C(=O)CCCC1=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.