1-(4-브로모-페닐)-4,4,4-트리플루오로-부탄-1,3-디온

1-(4-Bromophenyl)-4,4,4-trifluorobutane-1,3-dione

HCID 2771477

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 18931-61-8
표준 SMILES: O=C(CC(=O)C(F)(F)F)c1ccc(Br)cc1
InChIKey: ITVIRNOCIDFYRZ-UHFFFAOYSA-N
분자식: C10H6BrF3O2
평균 분자량: 295.05 g/mol
단동위원소 질량: 293.95033

이름 및 식별자

우선 이름: 1-(4-Bromophenyl)-4,4,4-trifluorobutane-1,3-dione
IUPAC: 1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione
현지명: 1-(4-브로모-페닐)-4,4,4-트리플루오로-부탄-1,3-디온
영어명: 1-(4-Bromo-phenyl)-4,4,4-trifluoro-butane-1,3-dione
분자식: C10H6BrF3O2
분자량: 295.05

이름 및 동의어

1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione18931-61-8DTXSID20377948RefChem:425047DTXCID80328976675-385-71,3-Butanedione, 1-(4-bromophenyl)-4,4,4-trifluoro-1-(4-bromophenyl)-4,4,4-trifluoro-1,3-butanedione1-(4-Bromo-phenyl)-4,4,4-trifluoro-butane-1,3-dioneMFCD00510742C10H6BrF3O21-(4-bromophenyl)-4,4,4-trifluoro-butane-1,3-dione

이름 더 보기

1-(4-브로모-페닐)-4,4,4-트리플루오로-부탄-1,3-디온AKOS B007343AKOS MSC-0335ART-CHEM-BB B0073431-(4-Bromo-phenyl)-4,4,4-trifluoro-butane-1,3-1-(4-bromophenyl)-4,4,4-trifluorobutyl-1,3-dione4,4,4-Trifluoro-1-(4-bromophenyl)-1,3-butanedione1-(4-Bromophenyl)-4,4,4-trifluorobutane-1,3-dione - [B93244]

p-bromobenzoyltrifluoroacetoneSCHEMBL5834551,3-Butanedione,1-(4-bromophenyl)-4,4,4-trifluoro-ALBB-026419SBB020539STK312184AKOS000210505AB90878

데이터베이스 식별자

CAS: 18931-61-8
PubChem CID: 2771477
DTXSID: DTXSID20377948
EC Number: 675-385-7
Nikkaji: J1.415.449C

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 34.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 280

물리화학적 성질

녹는점: 53 · 53-55°C
끓는 점: 311.7 · 311.7±42.0 °C(Predicted)
밀도: 1.606 · 1.606±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 5.35 · 5.35±0.25(Predicted)
물리적 상태: solid
InChI: InChI=1S/C10H6BrF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2
InChIKey: ITVIRNOCIDFYRZ-UHFFFAOYSA-N
SMILES: C(C1=CC=C(Br)C=C1)(=O)CC(=O)C(F)(F)F

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.