3-벤질리덴-2,4-펜탄디온

2,4-Pentanedione, 3-(phenylmethylene)-

HCID 95782CAS 4335-90-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(=O)C(=Cc1ccccc1)C(C)=O
InChIKey: NYRGMNMVISROGJ-UHFFFAOYSA-N
분자식: C12H12O2
평균 분자량: 188.22 g/mol
단동위원소 질량: 188.08372962

이름 및 식별자

우선 이름: 2,4-Pentanedione, 3-(phenylmethylene)-
IUPAC: 3-benzylidenepentane-2,4-dione
현지명: 3-벤질리덴-2,4-펜탄디온
영어명: 3-Benzylidene-2,4-pentanedione
분자식: C12H12O2
분자량: 188.22

이름 및 동의어

BenzalacetylacetoneBenzylidene acetylacetone3-Benzylideneacetylacetone2,4-Pentanedione, 3-(phenylmethylene)-1,1-Diacetyl-2-phenylethylene(2,2-Diacetylvinyl)benzene2-Acetyl-1-phenyl but-1-en-3-one3-Benzylidene acetylacetone2,4-Pentanedione, 3-benzylidene-NSC 351403-(Phenylmethylene)pentane-2,4-dioneEINECS 224-382-5

이름 더 보기

3-벤질리덴-2,4-펜탄디온3-benzylidene-4-pentanedione(2-benzylidene)acetylacetone3-Benzylidine-2,4-pentanedione3-Benzylidenepentane-2,4-Dione

BRN 0972849AI3-07406DTXSID30634194-07-00-02355 (Beilstein Handbook Reference)RefChem:443969DTXCID5040259224-382-53-Benzylidene-2,4-pentanedione

데이터베이스 식별자

CAS: 4335-90-4
PubChem CID: 95782
DTXSID: DTXSID3063419
EC Number: 224-382-5
Nikkaji: J65.576G

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 34.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 241

실험 및 물리화학적 성질

LogP1.59

물리화학적 성질

녹는점: 169 °C · 169 °C
끓는 점: 185 · 185-188 °C/15 mmHg (lit.)
밀도: 1.081 g/mL · 1.081 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.583(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · Storage temp. 2-8°C
물리적 상태: 액체
Specific Gravity: 1.081 · 1.081
BRN: 972849 · 972849
InChI: 1S/C12H12O2/c1-9(13)12(10(2)14)8-11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKey: NYRGMNMVISROGJ-UHFFFAOYSA-N
SMILES: CC(=O)\C(=C\c1ccccc1)C(C)=O
EPA: 2 · 2,4-Pentanedione, 3-(phenylmethylene)- (4335-90-4)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 39 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 CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: SA1930000
독성: mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#08898,
HS 번호: 2914390090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing Information2,4-Pentanedione, 3-(phenylmethylene)-: INACTIVE

응용 분야 · 2건

용도3-Benzylidene-2,4-pentanedione may be used in the preparation of:Five membered cyclic oxyphosphoranes by reacting with phosphonite esters.5-Hydroxy-N-substituted-2H-pyrrol-2-ones by reacting with alkyl isocyanides.3-Benzylidene-2,4-bis (trimethylsilyloxy)-1,4-pentadiene via trimethylsilylation.

일반 설명3-Benzylidene-2,4-pentanedione (BPD) can be prepared by reacting benzaldehyde with 2,4-pentanedione in the presence of a base.