Bromobutide

HCID 53079CAS 74712-19-9

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Basic information

Standard SMILES: CC(C)(NC(=O)C(Br)C(C)(C)C)c1ccccc1
InChIKey: WZDDLAZXUYIVMU-UHFFFAOYSA-N
Molecular formula: C15H22BrNO
Average molar mass: 312.24 g/mol

Overview

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.

Names & identifiers

Preferred name: Bromobutide
IUPAC: 2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide
English name: Bromobutide
Molecular formula: C15H22BrNO
Molecular weight: 312.25

Names & synonyms

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

Show more names

s47Atrazine 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

Database identifiers

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

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 29.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 287

Experimental & physicochemical properties

PesticidesPesticide (Bromobutide) -> USDA PDB

LogP3.46

Physicochemical properties

Melting point: 176 · 176-177℃
Boiling point: 412 · 412.0±38.0 °C(Predicted)
Density: 1.209 · 1.209
storage temp.: 0 · 0-6°C
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
EWG's Food Scores: 1 · 1
FDA UNII: 7 II02Q363B · 7II02Q363B
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
WGK Germany: 3 · WGK 3
HS Code: 29242990 · 29242990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

wgk: WGK 3
hs_code: 29242990
Storage Class: 11 - Combustible Solids

Chemistry & industry

Applications · 2 items

DescriptionBromobutide is a post-emergence herbicide mainly used in Japan, It has a low aqueous solubility and is a moderately volatile substance. It may be prone to drift. Little information is available regarding its environmental fate. It is moderately toxic to fish. It has a low mammalian toxicity via the human route but other human health information is scant.

UsesBromobutide is a pesticide.

Suppliers27 total

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]

Additional notes

DefinitionChEBI: 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.