4-クロロ-2-フルオロ-5-ニトロトルエン

4-Chloro-2-fluoro-5-nitrotoluene

HCID 87593CAS 18349-11-6

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cc([N+](=O)[O-])c(Cl)cc1F
InChIKey: SJDPAVRCQNFVDM-UHFFFAOYSA-N
分子式: C7H5ClFNO2
平均分子量: 189.57 g/mol
単同位体質量: 188.9992843

名称と識別子

優先名称: 4-Chloro-2-fluoro-5-nitrotoluene
IUPAC: 1-chloro-5-fluoro-4-methyl-2-nitrobenzene
現地名: 4-クロロ-2-フルオロ-5-ニトロトルエン
英語名: 4-Chloro-2-fluoro-5-nitrotoluene
分子式: C7H5ClFNO2
分子量: 189.57

名称と別名

4-Chloro-2-fluoro-5-nitrotoluene18349-11-61-Chloro-5-fluoro-4-methyl-2-nitrobenzeneEINECS 242-225-9DTXSID00171426RefChem:521059DTXCID1093917242-225-9MFCD001342311-Chloro-5-fluoro-4-methyl-2-nitro-benzeneBenzene, 1-chloro-5-fluoro-4-methyl-2-nitro-4-chloro-2-fluoro-5-nitro-toluene

名称をさらに表示

4-クロロ-2-フルオロ-5-ニトロトルエン1-クロロ-2-ニトロ-4-メチル-5-フルオロベンゼン1-クロロ-5-フルオロ-4-メチル-2-ニトロベンゼンBUTTPARK 146\15-312-Fluoro-4-Chloro-5-Nitrotoluene4-Chloro-2-fluoro-5-nitrotoluene98%4-Chloro-2-fluoro-5-nitrotoluene 98%1-Chloro-2-nitro-4-methyl-5-fluorobenzene4-Chloro-2-fluoro-5-nitrotoluene 98% GC/HPLC

AKOS0158502284-Chloro-2-fluoro-5-nitrotoluene, 98%AC-25926SY033432EN300-109505Toluene, 4-chloro-2-fluoro-5-nitro-2-chloro-4-fluoro-5-A19656

データベース識別子

CAS: 18349-11-6
PubChem CID: 87593
DTXSID: DTXSID00171426
EC Number: 242-225-9
Nikkaji: J266.129B

物性

構造計算による物性

XLogP: 2.8
極性表面積: 45.8 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 185

物理化学的性質

融点: 42 · 42-45 °C (lit.)
沸点: 264.3 · 264.3±35.0 °C(Predicted)
比重(密度): 1.417 · 1.417±0.06 g/cm3(Predicted)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Toluene
外見: 結晶質量
色: 黄色から薄茶色
InChI: 1S/C7H5ClFNO2/c1-4-2-7(10(11)12)5(8)3-6(4)9/h2-3H,1H3
InChIKey: SJDPAVRCQNFVDM-UHFFFAOYSA-N
SMILES: Cc1cc(c(Cl)cc1F)[N+]([O-])=O
CAS データベース: 18349 · 18349-11-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29049090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用4-Chloro-2-fluoro-5-nitrotoluene may be used in the synthesis of two new C-11 labeled analogs of N,N-dimethyl-2-(2′-amino-4′-hydroxymethyl-phenylthio)benzylamine, which were further evaluated as serotonin transporter imaging agents.