CAS 60468-54-4 alpha-Chloro-2-methyl-3-nitrotoluene (HCID 108947)

基本情報

CAS: 60468-54-4
標準SMILES: Cc1c(CCl)cccc1[N+](=O)[O-]
InChIKey: XZNDXQGZPOZITR-UHFFFAOYSA-N
分子式: C8H8ClNO2
平均分子量: 185.61 g/mol
単同位体質量: 185.0243562

名称と識別子

優先名称: alpha-Chloro-2-methyl-3-nitrotoluene
IUPAC: 1-(chloromethyl)-2-methyl-3-nitrobenzene
現地名: 2-メチル-3-ニトロベンジルクロリド
英語名: 2-Methyl-3-nitrobenzyl chloride
分子式: C8H8ClNO2
分子量: 185.61

名称と別名

60468-54-41-(chloromethyl)-2-methyl-3-nitrobenzeneBenzene, 1-(chloromethyl)-2-methyl-3-nitro-alpha-Chloro-2-methyl-3-nitrotolueneEINECS 262-249-3DTXSID40209212RefChem:555436DTXCID60131703262-249-32-Methyl-3-nitrobenzyl chlorideMFCD000071652-methyl-3-nitrobenzylchloride

名称をさらに表示

2-メチル-3-ニトロベンジルクロリド1-(クロロメチル)-2-メチル-3-ニトロベンゼン1-クロロメチル-2-メチル-3-ニトロベンゼン塩化2-メチル-3-ニトロベンジル2-(クロロメチル)-6-ニトロトルエン塩化2‐メチル‐3‐ニトロベンジル1-Chloromethyl-2-methyl-3-nitrobenzenea1-Chloro-3-nitro-o-xylene3-Methyl-2-nitrobenzyl chloridea-Chloro-2-methyl-3-nitrotoluene2-Methyl-3-nitrobenzylChloride>2-Methyl-3-nitrobenzyl chloride,97%

SCHEMBL9613109F9H65R9XM2-(Chloromethyl)-6-nitrotolueneAKOS009157775CS-W0020232-Methyl-3-nitrobenzyl chloride, 97%M18161-Chloromethyl-2-methyl-3-nitro-benzene

データベース識別子

CAS: 60468-54-4
PubChem CID: 108947
DTXSID: DTXSID40209212
UNII: 9F9H65R9XM
EC Number: 262-249-3
Nikkaji: J267.384C

物性

構造計算による物性

XLogP: 2.9
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: 2
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 169

物理化学的性質

融点: 43 · 43-46 °C (lit.)
沸点: 299.7 · 299.7±25.0 °C(Predicted)
比重(密度): 1.2797 · 1.2797 (rough estimate)
屈折率: 1.556 · 1.5560 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: soluble in Toluene
外見: powder to crystal
色: Light yellow to Brown
InChI: InChI=1S/C8H8ClNO2/c1-6-7(5-9)3-2-4-8(6)10(11)12/h2-4H,5H2,1H3
InChIKey: XZNDXQGZPOZITR-UHFFFAOYSA-N
SMILES: C1(CCl)=CC=CC([N+]([O-])=O)=C1C
CAS データベース: 60468 · 60468-54-4(CAS DataBase Reference)

化学的性質

化学的特性yellow-brown chunks

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (95.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (92.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 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 InformationBenzene, 1-(chloromethyl)-2-methyl-3-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1B (100%)；Eye Dam. 1 (95.2%)；STOT SE 3 (92.9%)

法規制情報

Regulatory InformationBenzene, 1-(chloromethyl)-2-methyl-3-nitro-: Does not have an individual approval but may be used under an appropriate group standard