CAS 161462-35-7 1-Cyclopropyl-3-(2-methylthio-4-trifluoromethylphenyl)-1,3-propanedione (HCID 11120178)

기본 정보

CAS: 161462-35-7
표준 SMILES: CSc1cc(C(F)(F)F)ccc1C(=O)CC(=O)C1CC1
InChIKey: OYNXTMQAMZKUPL-UHFFFAOYSA-N
분자식: C14H13F3O2S
평균 분자량: 302.31 g/mol
단동위원소 질량: 302.05883532

이름 및 식별자

우선 이름: 1-Cyclopropyl-3-(2-methylthio-4-trifluoromethylphenyl)-1,3-propanedione
IUPAC: 1-cyclopropyl-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
영어명: 1-Cyclopropyl-3-[2-(Methylthio)-4-(trifluoroMethyl)phenyl]-1,3-propanedione
분자식: C14H13F3O2S
분자량: 302.31

이름 및 동의어

161462-35-71-Cyclopropyl-3-[2-(methylthio)-4-(trifluoromethyl)phenyl]-1,3-propanedione1-CYCLOPROPYL-3-(2-METHYLTHIO-4-TRIFLUOROMETHYLPHENYL)-1,3-PROPANEDIONEEC 421-080-71-Cyclopropyl-3-(2-(methylthio)-4-(trifluoromethyl)phenyl)-1,3-propanedioneRefChem:431908421-080-71-cyclopropyl-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dioneSCHEMBL6751338SCHEMBL29391001DTXSID701144296NS00077698

이름 더 보기

1,3-Propanedione, 1-cyclopropyl-3-[2-(methylthio)-4-(trifluoromethyl)phenyl]-

1-cyclopropyl-3-(2-methylthio-4-trifluoromethylphenyl)propane-1,3-dione1-CYCLOPROPYL-3-[2-(METHYLSULFANYL)-4-(TRIFLUOROMETHYL)PHENYL]PROPANE-1,3-DIONE

데이터베이스 식별자

CAS: 161462-35-7
PubChem CID: 11120178
DTXSID: DTXSID701144296
EC Number: 421-080-7

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 59.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 5
무거운 원자 수: 20
형식 전하: 0
복잡도: 390

실험 및 물리화학적 성질

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

물리화학적 성질

녹는점: 64 °C · 64 °C
끓는 점: 381.6 · 381.6±42.0 °C(Predicted)
밀도: 1.33 · 1.33±0.1 g/cm3(Predicted)
용해도: 클로로포름, DCM, 에틸아세테이트 에 용해됨
산도 계수 (pKa): 8.53 · 8.53±0.20(Predicted)
물리적 상태: 고체
색상: 노란색

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H373 **: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

P260, P273, P319, P391, and P501 (click each P-code to see the statement)

Warning

H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P260, P261, P271, P273, P304+P340, P317, P319, P391, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory InformationStatus: Active Update: 14-01-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/3413

Hazard Classes and Categories · 3건

Acute Tox. 4 (100%)

Specific target organ toxicity (repeated exposure) - category 2

STOT RE 2 *

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H373

화학 및 산업

응용 분야

용도1-Cyclopropyl-3-[2-(methylthio)-4-(trifluoromethyl)phenyl]-1,3-propanedione is an intermediate in the synthesis of derivatives of isoxaflutole (I918140), a herbicide used for weed control.