4-(クロロスルホニル)安息香酸メチル

Methyl 4-(Chlorosulfonyl)benzoate

HCID 4738388

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 69812-51-7
標準SMILES: COC(=O)c1ccc(S(=O)(=O)Cl)cc1
InChIKey: MOFQDKOKODUZPK-UHFFFAOYSA-N
分子式: C8H7ClO4S
平均分子量: 234.66 g/mol
単同位体質量: 233.9753576

名称と識別子

優先名称: Methyl 4-(Chlorosulfonyl)benzoate
IUPAC: methyl 4-chlorosulfonylbenzoate
現地名: 4-(クロロスルホニル)安息香酸メチル
英語名: 4-(Chlorosulfonyl)-benzoic acid methyl ester
分子式: C8H7ClO4S
分子量: 234.66

名称と別名

Methyl 4-(Chlorosulfonyl)benzoate69812-51-7DTXSID40406204RefChem:816018DTXCID50357056822-349-5methyl 4-chlorosulfonylbenzoate4-Chlorosulfonyl-benzoic acid methyl ester4-Chlorosulfonylbenzoic acid methyl ester4-(CHLOROSULFONYL)-BENZOIC ACID METHYL ESTERMFCD00627554BENZOIC ACID, 4-(CHLOROSULFONYL)-, METHYL ESTER

名称をさらに表示

4-(クロロスルホニル)安息香酸メチルMethyl p-(chlorosulfonyl)benzoate4-Carbomethoxybenzenesulfonyl chloridep-(Carbomethoxy)benzenesulfonyl chloride4-(Methoxycarbonyl)benzenesulfonyl chlorideMETHYL 4-(CHLOROSULFONYL)BENZOATE(RS20013285)methyl 4-(chlorosulfonyl)benzoate(SALTDATA: FREE)Benzoic acid, 4-(chlorosulfonyl)-, methyl ester (9CI)

4-chlorosulfonyl benzoic acid methyl estermethyl4-chlorosulfonylbenzoateSCHEMBL118882MOFQDKOKODUZPK-UHFFFAOYSA-N4-chlorosulfonyl benzoic acid methy4-carbomethoxyphenylsulfonyl chlorideSBB0815994-carbomethoxy-phenylsulfonyl chloride

データベース識別子

CAS: 69812-51-7
PubChem CID: 4738388
DTXSID: DTXSID40406204
EC Number: 822-349-5
Nikkaji: J461.276K

物性

構造計算による物性

XLogP: 2.1
極性表面積: 68.8 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: 3
重原子数: 14
形式電荷: 0
複雑度: 298

物理化学的性質

融点: 72 · 72-73℃
沸点: 126 °C · 126 °C(Press: 0.05 Torr)
比重(密度): 1.431 · 1.431
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
色: Faint to light orange
InChI: InChI=1S/C8H7ClO4S/c1-13-8(10)6-2-4-7(5-3-6)14(9,11)12/h2-5H,1H3
InChIKey: MOFQDKOKODUZPK-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(S(Cl)(=O)=O)C=C1

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 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.