기본 정보
- CAS
104653-34-1- 표준 SMILES
O=c1c(C2CC(c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)c(O)sc2ccccc12- InChIKey
JHELOZJAKXYVBE-UHFFFAOYSA-N- 분자식
- C31H23BrO2S
- 평균 분자량
- 539.5 g/mol
- 단동위원소 질량
- 538.06021
개요
Difethialone is a member of benzenes, a member of naphthalenes and a ring assembly.
이름 및 식별자
- 우선 이름
- Difethialone
- IUPAC
- 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one
- 현지명
- 디페탈론
- 영어명
- DIFETHIALONE
- 분자식
- C31H23BrO2S
- 분자량
- 539.48
이름 및 동의어
Difethialone104653-34-1DifethiaroDTXSID4032374Baraki;LM 22193-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one3-(3-(4'-Bromo(1,1'-biphenyl)-4-yl)-1,2,3,4-tetrahydro-1-naphthalenyl)-4-hydroxy-2H-1-benzothiapyran-2-one3-[3-(4'-Bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydro-1-naphthalenyl]-4-hydroxy-2H-1-benzothiopyran-2-oneDifethialone [ISO]3-(3-(4'-bromo-[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxy-2H-thiochromen-2-oneHSDB 7119UNII-KOL4VXI5O0
이름 더 보기
디페탈론LM2219BarakiRODILONGENERATIONDifethiarolifethialoneDifethialone-13C6
C31H23BrO2SDifethialon2H-1-Benzothiopyran-2-one, 3-[3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydro-1-naphthalenyl]-4-hydroxy-; 3-[3-(4'-Bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydro-1-naphthalenyl]-4-hydroxy-2H-1-benzothiopyran-2-one; Baraki; Difethialone; Difethiarol; LM 2219Difethiarol (JAN)KOL4VXI5O0SCHEMBL435721SCHEMBL435722orb1737937
물성
구조 계산 물성
- XLogP
- 8.3
- 극성 표면적
- 62.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 794
물리화학적 성질
- 녹는점
- 203 · 203-227°
- 끓는 점
- 658.3 · 658.3±55.0 °C(Predicted)
- 밀도
- 1.3614 g/cm3 · 1.3614 g/cm3(Temp: 25 °C)
- 용해도
- Chloroform: slightly soluble; Methanol: slightly soluble
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 4.5 · 4.50±1.00(Predicted)
- Henry's Law Constant
- 9.9 · 9.9×100 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- EPA
- Difethialone (104653-34-1)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- ridadr
- UN2588 (Pesticide, solid, poi- sonous, n.o.s.); UN2902 (Pesticide, liquid, poisonous, n.o.s.)
- 독성
- LD50 orally in male, female rats, mice (mg/kg): 0.62, 0.42, 0.52, 0.43 (non-resistant); 0.27, 0.39, 0.46, 0.52 (warfarin resistant); LD50 in hare: 0.75 mg/kg; LC50 in mallard duck, bobwhite quail (ppm): 1.94, 0.56; LD50 at 48 hrs in daphnia magna, bluegill sunfish, rainbow trout (mg/l): 4.4, 110, 67 (Lechevin)
- HS 번호
- 29349990
- 유해 물질 데이터
- 104653-34-1(Hazardous Substances Data)
화학 및 산업
응용 분야
개요Difethialone[104653-34-1], 3-[(1RS,3RS; 1RS,3SR)-3- (4 -bromobiphenyl-4-yl)-1,2,3,4-tetrahydro-1-naphthyl]- 4-hydroxy-1-benzothiin-2-one, C31H23BrO2S, MW 539.5, mp 233–236 C, is a slightly yellowish powder which is practically insoluble in water, moderately soluble in ethanol, methanol, hexane, acetone, readily soluble in chloroform, dimethylformamide [9, p. 393].
용도Difethialone is an anticoagulant rodenticide widely used to control rodent infestations.
제조 방법
Difethialone is made by condensation of 4-hydroxy-2H- 1-benzothiapyran-2-one with 3-(4 -bromo-4-biphenyl)-1,2, 3,4-tetrahydro-1-naphthol in acetic acid containing concentrated sulfuric acid (62).
공급사34 곳
艾吉析科技（上海）有限公司17717235263 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海艾梯西生物科技有限公司18721763493 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
上海尺水药物研究有限公司[email protected] 13564957716 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
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