2,4-ジニトロ-3-(ジプロピルアミノ)-6-トリフルオロメチルベンゼンアミン

Prodiamine

HCID 34469CAS 29091-21-2

部分構造検索類似構造を探す

基本情報

標準SMILES: CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-]
InChIKey: RSVPPPHXAASNOL-UHFFFAOYSA-N
分子式: C13H17F3N4O4
平均分子量: 350.29 g/mol
単同位体質量: 350.12018952

名称と識別子

優先名称: Prodiamine
IUPAC: 2,4-dinitro-3-N,3-N-dipropyl-6-(trifluoromethyl)benzene-1,3-diamine
現地名: 2,4-ジニトロ-3-(ジプロピルアミノ)-6-トリフルオロメチルベンゼンアミン
英語名: Prodiamine
分子式: C13H17F3N4O4
分子量: 350.29

名称と別名

Prodiamine29091-21-2Prodiamine [ISO]DTXSID1034210IJI5J414Q62,4-Dinitro-N',N'-dipropyl-6-(trifluoromethyl)benzene-1,3-diaminePRODIAMINE [MI]PRO-MATE BARRICADEDTXCID90142102,6-dinitro-N1,N1-dipropyl-4-(trifluoromethyl)benzene-1,3-diamine1,3-Benzenediamine, 2,4-dinitro-N3,N3-dipropyl-6-(trifluoromethyl)-1,3-Benzenediamine, 2,6-dinitro-N1,N1-dipropyl-4-(trifluoromethyl)-

名称をさらに表示

2,4-ジニトロ-3-(ジプロピルアミノ)-6-トリフルオロメチルベンゼンアミンエンズランスリデックスバリケード【除草剤】プロジアミンファクタークサブロックバリケードエンズランス【除草剤】プロジアミン標準液プロジアミン標準品プロジアミン (100ΜG/ML メタノール溶液)MarathonBARRICADEBarricade(tm)65%Procymidone

RefChem:8685515-dipropylamino-alpha-,alpha-,alpha--trifluoro-4,6-dinitro-o-toluidine, 2,4-dinitro-N3,N3-dipropyl-6-(trifluoromethyl)-1,3-benzenediamineRydexBlockadeUSB-3153CN-11-2936EnduranceKusablock

データベース識別子

CAS: 29091-21-2
PubChem CID: 34469
DTXSID: DTXSID1034210
ChEMBL: CHEMBL1223140
ChEBI: CHEBI:82032
UNII: IJI5J414Q6
EC Number: 249-421-3
Nikkaji: J53.767E

物性

構造計算による物性

XLogP: 4.2
極性表面積: 121 Å²
水素結合供与体数: 1
水素結合受容体数: 9
回転可能結合数: 5
重原子数: 24
形式電荷: 0
複雑度: 446

実験および物理化学的性質

Kovats Retention Index1952；1941

Collision Cross Section171.1 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID1034210]

物理化学的性質

融点: 124 · 124-125°
沸点: 433 · 433.0±45.0 °C(Predicted)
比重(密度): 1.47 · 1.4700
闪点: -18 °C · -18 °C
貯蔵温度: 0 · 0-6°C
酸解離定数(Pka): -1.4 · -1.40±0.50(Predicted)
BRN: 2494213 · 2494213
Henry's Law Constant: 1.3 · 1.3×100 mol/(m3Pa) at 25℃, Ebert et al. (2023)
CAS データベース: 29091 · 29091-21-2(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1,3-Benzenediamine, 2,4-dinitro-n3,n3-dipropyl-6-(trifluoromethyl)-(29091-21-2)
EPAの化学物質情報: Prodiamine (29091-21-2)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H332 (58.2%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

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

Aggregated GHS information provided per 67 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.

危険有害性情報

Regulatory InformationProdiamine is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)

Other Safety InformationIMAP assessments - 1,3-Benzenediamine, 2,4-dinitro-N3,N3-dipropyl-6-(trifluoromethyl)-: Human health tier I assessment；IMAP assessments - 1,3-Benzenediamine, 2,4-dinitro-N3,N3-dipropyl-6-(trifluoromethyl)-: Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 4 (58.2%)；Aquatic Acute 1 (100%)；Aquatic Chronic 1 (100%)

毒性情報

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

RAIS Toxicity Values · 2 件

0.14000000000000001

OPP

EPA Human Health Benchmarks for Pesticides · 5 件

Prodiamine

0.14

830

General Population

Human Health Benchmarks for Pesticides - 2021 Update

法規制情報

Regulatory InformationProdiamine is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)