4-[(Phenylsulfanyl)methyl]benzoic acid

HCID 875824

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基本情報

CAS: 88382-49-4
標準SMILES: O=C(O)c1ccc(CSc2ccccc2)cc1
InChIKey: PPCGTVWKHISHFJ-UHFFFAOYSA-N
分子式: C14H12O2S
平均分子量: 244.31 g/mol
単同位体質量: 244.05580062

名称と識別子

優先名称: 4-[(Phenylsulfanyl)methyl]benzoic acid
IUPAC: 4-(phenylsulfanylmethyl)benzoic acid
英語名: 4-[(PHENYLTHIO)METHYL]BENZOIC ACID
分子式: C14H12O2S
分子量: 244.31

名称と別名

4-[(phenylsulfanyl)methyl]benzoic acid4-((phenylsulfanyl)methyl)benzoic acidRefChem:509885998-024-888382-49-44-[(phenylthio)methyl]benzoic acid4-(phenylsulfanylmethyl)benzoic Acid4-((Phenylthio)methyl)benzoic acidBenzoic acid,4-[(phenylthio)methyl]-SCHEMBL5095274-(phenylthiomethyl)benzoic acidDTXSID60893834

名称をさらに表示

PPCGTVWKHISHFJ-UHFFFAOYSA-N4-((Phenylthio)methyl)benzoicacid4-Phenylsulfanylmethyl-benzoic acidSTL285244AKOS000104147Benzoic acid, 4-[(phenylthio)methyl]-CS-0221638ST51015399

データベース識別子

CAS: 88382-49-4
PubChem CID: 875824
DTXSID: DTXSID60893834
EC Number: 998-024-8

物性

構造計算による物性

XLogP: 3.5
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: 4
重原子数: 17
形式電荷: 0
複雑度: 241

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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.