1,3-Cycloheptadiene

HCID 19969

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 4054-38-0
표준 SMILES: C1=CCCCC=C1
InChIKey: GWYPDXLJACEENP-UHFFFAOYSA-N
분자식: C7H10
평균 분자량: 94.15 g/mol
단동위원소 질량: 94.07825032

이름 및 식별자

우선 이름: 1,3-Cycloheptadiene
IUPAC: cyclohepta-1,3-diene
영어명: 1,3-Cycloheptadiene
분자식: C7H10
분자량: 94.15

이름 및 동의어

1,3-CycloheptadieneCyclohepta-1,3-dieneEINECS 223-762-8DTXSID40193566RefChem:72542DTXCID80116057223-762-8GWYPDXLJACEENP-UHFFFAOYSA-NInChI=1/C7H10/c1-2-4-6-7-5-3-1/h1-4H,5-7H4054-38-0cycloheptadieneJ778DM7DZN

이름 더 보기

1,3-Cycloheptadiene 95%1,3-CYCLOHEPTADIENE ISO 9001：2015 REACH

1,3-cyclo-heptadieneUNII-J778DM7DZN1,3-Cycloheptadiene, 95%(1Z,3Z)-Cyclohepta-1,3-dieneAKOS015916025F77355FT-0635112SCHEMBL3040

데이터베이스 식별자

CAS: 4054-38-0
PubChem CID: 19969
DTXSID: DTXSID40193566
UNII: J778DM7DZN
EC Number: 223-762-8
Nikkaji: J1.062.592K、J2.289.662H、J736.190D、J80.734F

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 0
회전 가능 결합 수: 0
무거운 원자 수: 7
형식 전하: 0
복잡도: 76.2

실험 및 물리화학적 성질

SpringerMaterials PropertiesSchoenflies notation

물리화학적 성질

녹는점: -110.4 °C · -110.4°C
끓는 점: 120 · 120-121 °C (lit.)
밀도: 0.868 g/mL · 0.868 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.498(lit.)
인화점: 52 °F · 52 °F
저장 조건: 2 · 2-8°C
수용성: 619.2 mg/L · 619.2mg/L(온도 미표시)
BRN: 1847604 · 1847604
Henry's Law Constant: 6.2 · 6.2×10-4 mol/(m3Pa) at 25℃, Hilal et al. (2008)
InChI: 1S/C7H10/c1-2-4-6-7-5-3-1/h1-4H,5-7H2
InChIKey: GWYPDXLJACEENP-UHFFFAOYSA-N
SMILES: C1CC=CC=CC1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

안전 데이터

wgk: 3
ridadr: UN 3295 3/PG 2
risk_code: 11-65
hazard_code: F,Xn
safety_code: 16-23-24/25-62
포장분류: II
위험 등급: 3.1
기존화학 물질: KE-09147
F 고인화성물질: 23
Hazard Classifications: Asp. Tox. 1Flam. Liq. 2
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 2건

용도1,3-Cycloheptadiene was used in the preparation of enantiopure epoxy cycloheptenyl sulfones.

일반 설명1,3-Cycloheptadiene is a 1,3-cycloalkadiene. Isomerization of highly strained (E,E)-1,3-cycloheptadiene was investigated through double bond rotation, and electrocyclic ring closure. [1,5] Sigmatropic hydrogen shifts in 1,3-cyclohepatdiene were studied by density functional calculations.