2-(ベンジルスルファニル)ベンゼンカルボン酸

2-(Benzylsulfanyl)benzoic acid

HCID 264182CAS 1531-80-2

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1ccccc1SCc1ccccc1
InChIKey: IQMZULGMADGDLC-UHFFFAOYSA-N
分子式: C14H12O2S
平均分子量: 244.31 g/mol
単同位体質量: 244.05580079

名称と識別子

優先名称: 2-(Benzylsulfanyl)benzoic acid
IUPAC: 2-benzylsulfanylbenzoic acid
現地名: 2-(ベンジルスルファニル)ベンゼンカルボン酸
英語名: 2-(Benzylsulfanyl)benzenecarboxylic acid
分子式: C14H12O2S
分子量: 244.31

名称と別名

2-(benzylsulfanyl)benzoic acidDTXSID20294984RefChem:459805DTXCID40246122878-974-91531-80-22-(benzylthio)benzoic acid2-(benzylsulfanyl)benzenecarboxylic acid2-benzylsulfanylbenzoic acidbenzoic acid, 2-[(phenylmethyl)thio]-MFCD009952312-benzylsulfanyl-benzoic acid

名称をさらに表示

2-(ベンジルスルファニル)ベンゼンカルボン酸TIMTEC-BB SBB0008422-(phenylmethylsulfanyl)benzoic acid

2-(phenylmethylthio)benzoic acidNSC991112-(benzylthio)benzoicacidCBMicro_030205S-benzyl thiosalicylic acidCambridge id 58558602-Benzylsulfanyl Benzoic AcidDivK1c_005581

データベース識別子

CAS: 1531-80-2
PubChem CID: 264182
DTXSID: DTXSID20294984
ChEMBL: CHEMBL4442818
EC Number: 878-974-9
Nikkaji: J2.251.580B

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: 249

物理化学的性質

融点: 180 · 180-182°C
沸点: 406.5 · 406.5±38.0 °C(Predicted)
比重(密度): 1.27 · 1.27±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]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；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, 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.