2-(エチルチオ)安息香酸

2-(Ethylsulfanyl)benzoic acid

HCID 425758

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基本情報

CAS: 21101-79-1
標準SMILES: CCSc1ccccc1C(=O)O
InChIKey: GLGKZKZNXSHACI-UHFFFAOYSA-N
分子式: C9H10O2S
平均分子量: 182.24 g/mol
単同位体質量: 182.04015073

名称と識別子

優先名称: 2-(Ethylsulfanyl)benzoic acid
IUPAC: 2-ethylsulfanylbenzoic acid
現地名: 2-(エチルチオ)安息香酸
英語名: 2-(Ethylthio)benzoic acid
分子式: C9H10O2S
分子量: 182.24

名称と別名

2-(ethylsulfanyl)benzoic acidRefChem:460947973-288-72-(ethylthio)benzoic acid21101-79-12-ethylsulfanylbenzoic AcidBenzoic acid, 2-(ethylthio)-MFCD000940462-ethylthiobenzoic acid2-ethylsulfanyl benzoic acid2-ethylsulfanyl-benzoic acidF2135-0498

名称をさらに表示

2-(エチルチオ)安息香酸2-ethylsulfanylbenzoicaci2-(ethylthio)benzoic acid(SALTDATA: FREE)

SCHEMBL2747847DTXSID303300042-(S-?thylmercapto)-benzoes?ureGLGKZKZNXSHACI-UHFFFAOYSA-NALBB-009419BBL000357STK288471AKOS000264500

データベース識別子

CAS: 21101-79-1
PubChem CID: 425758
DTXSID: DTXSID30330004
EC Number: 973-288-7

物性

構造計算による物性

XLogP: 2.3
極性表面積: 62.6 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 159

物理化学的性質

融点: 130 · 130-131 °C
沸点: 310.1 · 310.1±25.0 °C(Predicted)
比重(密度): 1.23 · 1.23±0.1 g/cm3(Predicted)
酸解離定数(Pka): 3.52 · 3.52±0.36(Predicted)

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.