1-クロロメチル-3,4-ジメトキシベンゼン

Veratryl chloride

HCID 81740CAS 7306-46-9

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc(CCl)cc1OC
InChIKey: WWHJLVMBXXXUFO-UHFFFAOYSA-N
分子式: C9H11ClO2
平均分子量: 186.63 g/mol
単同位体質量: 186.0447573

名称と識別子

優先名称: Veratryl chloride
IUPAC: 4-(chloromethyl)-1,2-dimethoxybenzene
現地名: 1-クロロメチル-3,4-ジメトキシベンゼン
英語名: 3,4-Dimethoxybenzyl chloride
分子式: C9H11ClO2
分子量: 186.64

名称と別名

7306-46-94-(Chloromethyl)-1,2-dimethoxybenzeneVeratryl chlorideBenzene, 4-(chloromethyl)-1,2-dimethoxy-4-(Chloromethyl)-1,2-dimethoxy benzene98LR9N3ETZDTXSID00223338RefChem:97394DTXCID00145829230-756-93,4-Dimethoxybenzyl chloride3,4-Dimethoxybenzylchloride

名称をさらに表示

ベラトリルクロリド3,4-ジメトキシベンジルクロリド1-クロロメチル-3,4-ジメトキシベンゼン4-(クロロメチル)-1,2-ジメトキシベンゼン3，4-ジメトキシベンジルクロライド3,4-ジメトキシベンジル=クロリドDMBClVeratveratrylchloridveratrylchlorideVerapamil Impurity 24Verapamil Impurity 27

MFCD00185554alpha-Chloro-3,4-dimethoxytoluene4-(chloromethyl)-1,2-dimethoxy-benzeneVeratryl chloridVeratryl chlorid [German]3,4-Bis(methoxy)-benzyl chlorideEINECS 230-756-9BRN 0973727

データベース識別子

CAS: 7306-46-9
PubChem CID: 81740
DTXSID: DTXSID00223338
UNII: 98LR9N3ETZ
EC Number: 230-756-9
Nikkaji: J15.028B

物性

構造計算による物性

XLogP: 1.9
極性表面積: 18.5 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: 3
重原子数: 12
形式電荷: 0
複雑度: 130

物理化学的性質

融点: 50 · 50-53 °C(lit.)
沸点: 266.98 °C · 266.98°C (rough estimate)
比重(密度): 1.1631 · 1.1631 (rough estimate)
屈折率: 1.508 · 1.5080 (estimate)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
InChI: InChI=1S/C9H11ClO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6H2,1-2H3
InChIKey: WWHJLVMBXXXUFO-UHFFFAOYSA-N
SMILES: C1(OC)=CC=C(CCl)C=C1OC
CAS データベース: 7306 · 7306-46-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H317 (66.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P333+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 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.