브로모부티드

Bromobutide

HCID 53079

기본 정보

CAS: 74712-19-9
표준 SMILES: CC(C)(NC(=O)C(Br)C(C)(C)C)c1ccccc1
InChIKey: WZDDLAZXUYIVMU-UHFFFAOYSA-N
분자식: C15H22BrNO
평균 분자량: 312.24 g/mol

개요

Bromobutide is a monocarboxylic acid amide having a 2-phenylpropan-2-yl substituent attached to the amide nitrogen and a 1-bromo-2,2-dimethylpropyl group attached to the carbonyl carbon. It has a role as a herbicide. It is a monocarboxylic acid amide and an organobromine compound.

이름 및 식별자

우선 이름: Bromobutide
IUPAC: 2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide
현지명: 브로모부티드
영어명: Bromobutide
분자식: C15H22BrNO
분자량: 312.25

이름 및 동의어

BROMOBUTIDE74712-19-9SumiherbS 47 (pesticide)2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide2-Bromo-3,3-dimethyl-N-(1-methyl-1-phenylethyl)butanamideS-43477II02Q363B(RS)-2-Bromo-N-(alpha,alpha-dimethylbenzyl)-3,3-dimethylbutyramideDTXSID2058176CHEBI:34590RefChem:121551

이름 더 보기

브로모부티드s47Atrazine Impurity 4BROMOBUTIDE STANDARDBromobutide solutionC10711000 BromobutideBromobutide@1000 μg/mL in AcetoneBromobutide@100 μg/mL in Methanol

DTXCID8031944MFCD002745872-Bromo-3,3-dimethyl-N-N-(alpha-alpha-dimethylbenzyl)butyramideBromobutide [ISO:BSI]Nanogen Index Code BRX (1-012)S 47UNII-7II02Q363BBromobutide; 2-Bromo-3,3-dimethyl-N-(1-methyl-1-phenylethyl)butanamide

데이터베이스 식별자

CAS: 74712-19-9
PubChem CID: 53079
DTXSID: DTXSID2058176
ChEBI: CHEBI:34590
UNII: 7II02Q363B
EC Number: 616-129-6
Nikkaji: J29.481K

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 29.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 4
무거운 원자 수: 18
형식 전하: 0
복잡도: 287

실험 및 물리화학적 성질

PesticidesPesticide (Bromobutide) -> USDA PDB

LogP3.46

물리화학적 성질

녹는점: 176 · 176-177℃
끓는 점: 412 · 412.0±38.0 °C(Predicted)
밀도: 1.209 · 1.209
저장 조건: 0 · 0-6°C
산도 계수 (pKa): 13.81 · 13.81±0.46(Predicted)
Henry's Law Constant: 1.9 · 1.9×102 mol/(m3Pa) at 25℃, Ebert et al. (2023)
InChI: 1S/C15H22BrNO/c1-14(2,3)12(16)13(18)17-15(4,5)11-9-7-6-8-10-11/h6-10,12H,1-5H3,(H,17,18)
InChIKey: WZDDLAZXUYIVMU-UHFFFAOYSA-N
SMILES: CC(C)(C)C(Br)C(=O)NC(C)(C)c1ccccc1

안전 및 규제

안전 데이터

wgk: WGK 3
HS 번호: 29242990
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

공급사27 곳

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

广州佳途科技股份有限公司81960175 18933936954 · [email protected]

Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]

梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]

추가 설명

정의ChEBI: A monocarboxylic acid amide having a 2-phenylpropan-2-yl substituent attached to the amide nitrogen and a 1-bromo-2,2-dimethylpropyl group attached to the carbonyl carbon.