3,5-ジニトロベンジルクロリド

Benzene, 1-(chloromethyl)-3,5-dinitro-

HCID 94673

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基本情報

CAS: 74367-78-5
標準SMILES: O=[N+]([O-])c1cc(CCl)cc([N+](=O)[O-])c1
InChIKey: SMJODKZAFKWUJG-UHFFFAOYSA-N
分子式: C7H5ClN2O4
平均分子量: 216.58 g/mol
単同位体質量: 215.99378432

名称と識別子

優先名称: Benzene, 1-(chloromethyl)-3,5-dinitro-
IUPAC: 1-(chloromethyl)-3,5-dinitrobenzene
現地名: 3,5-ジニトロベンジルクロリド
英語名: 3,5-DINITROBENZYL CHLORIDE
分子式: C7H5ClN2O4
分子量: 216.58

名称と別名

3,5-Dinitrobenzyl chloride74367-78-5Benzene, 1-(chloromethyl)-3,5-dinitro-CCRIS 3134EINECS 277-841-7Toluene, alpha-chloro-3,5-dinitro-DTXSID8072790RefChem:562384DTXCID30476351-(Chloromethyl)-3,5-dinitrobenzene3,5-dinitrobenzylchlorideMFCD00007234

名称をさらに表示

3,5-ジニトロベンジルクロリド塩化3,5-ジニトロベンジル塩化3,5-ジニトロベンジル, 10.0 mg/mL in THF (anhydrous)α-chloro-3,5-dinitrotolueneALPHA-CHLORO-3,5-DINITROTOLUENE1-(chloromethyl)-3,5-dinitro-benzen2-amino-4-hydroxy-2,4-dimethylpentanoic acid

1-(CHLOROMETHYL)-3,5-DINITRO-BENZENESCHEMBL1316710SMJODKZAFKWUJG-UHFFFAOYSA-1-Chloromethyl-3,5-dinitrobenzene3,5-Dinitrobenzyl chloride, 97%AKOS015889178AKOS016005470AB00862

データベース識別子

CAS: 74367-78-5
PubChem CID: 94673
DTXSID: DTXSID8072790
EC Number: 277-841-7
Nikkaji: J149.984J

物性

構造計算による物性

XLogP: 2
極性表面積: 91.6 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 215

物理化学的性質

融点: 79 · 79-82 °C (lit.)
沸点: 373.4 · 373.4±27.0 °C(Predicted)
比重(密度): 1.538 · 1.538±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
BRN: 2506587 · 2506587
InChI: 1S/C7H5ClN2O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H,4H2
InChIKey: SMJODKZAFKWUJG-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1cc(CCl)cc(c1)[N+]([O-])=O
CAS データベース: 74367 · 74367-78-5
EPAの化学物質情報: 1 · Benzene, 1-(chloromethyl)-3,5-dinitro- (74367-78-5)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Corr. 1B (100%)

安全データ

F: 10-19-21
wgk: 3
tsca: TSCA listed
rtecs: CZ0770000
ridadr: UN 3261 8/PG 2
hs_code: 29049090
risk_code: 34-36/37
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Eye Dam. 1Skin Corr. 1BSTOT SE 3
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

用途と製造

General Manufacturing InformationBenzene, 1-(chloromethyl)-3,5-dinitro-: INACTIVE

応用分野

使用3,5-Dinitrobenzyl chloride was used in the synthesis of double-spanned double cavity calix[4]arenes and 3,5-dinitrobenzylamines. It also was used in fluorescence flow immunoassay for determination of 4-nitrophenol.