2-メトキシ-4-メチルベンゼンスルホンアミド

2-Methoxy-4-methylbenzenesulfonamide

HCID 5093369

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 59554-39-1
標準SMILES: COc1cc(C)ccc1S(N)(=O)=O
InChIKey: GQUFSEOISDLWMN-UHFFFAOYSA-N
分子式: C8H11NO3S
平均分子量: 201.25 g/mol
単同位体質量: 201.04596439

名称と識別子

優先名称: 2-Methoxy-4-methylbenzenesulfonamide
IUPAC: 2-methoxy-4-methylbenzenesulfonamide
現地名: 2-メトキシ-4-メチルベンゼンスルホンアミド
英語名: 2-Methoxy-4-methylbenzenesulfonamide
分子式: C8H11NO3S
分子量: 201.24

名称と別名

2-methoxy-4-methylbenzenesulfonamide59554-39-1DTXSID60408240RefChem:262576DTXCID703590922-methoxy-4-methylbenzene-1-sulfonamideMFCD013181562-methoxy-4-methyl-benzenesulfonamideSCHEMBL51171SCHEMBL6039134SCHEMBL29469916GQUFSEOISDLWMN-UHFFFAOYSA-N

名称をさらに表示

2-メトキシ-4-メチルベンゼンスルホンアミド4-Methylbenzenesulphonamide-2-methoxy2-METHOXY-4-METHYLBENZENESULPHONAMIDEBenzenesulfonamide, 2-methoxy-4-methyl-

JCA55439AKOS005140171SB774382-Methoxy-4-methyl-1-benzenesulfonamideAS-62957DB-053410CS-0206302ST50408298

データベース識別子

CAS: 59554-39-1
PubChem CID: 5093369
DTXSID: DTXSID60408240
EC Number: 113-437-8
Nikkaji: J2.533.319E

物性

構造計算による物性

XLogP: 0.8
極性表面積: 77.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 257

物理化学的性質

融点: 168 · 168-169°C
沸点: 374 · 374.0±52.0 °C(Predicted)
比重(密度): 1.268 · 1.268±0.06 g/cm3(Predicted)
酸解離定数(Pka): 10.15 · 10.15±0.60(Predicted)
外見: solid
InChI: 1S/C8H11NO3S/c1-6-3-4-8(13(9,10)11)7(5-6)12-2/h3-5H,1-2H3,(H2,9,10,11)
InChIKey: GQUFSEOISDLWMN-UHFFFAOYSA-N
SMILES: O=S(C1=CC=C(C)C=C1OC)(N)=O

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

hs_code: 2935909099
hazard_code: Xi
safety_code: 22-24/25
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects