4-(フェニルチオ)ベンゼンメタノール

4-(フェニルチオ)ベンゼンメタノール · 4-(フェニルチオ)ベンジルアルコール · P-(フェニルチオ)ベンジルアルコール · [4-(フェニルスルファニル)フェニル]メタノール · NSC 43060 · (4-(Phenylthio) · Einecs 228-658-6 · p-(phenylthio)benzyl alcohol

https://huagongshe.com/ja/chemical/80593

識別子と物理属性

CAS No.	6317-56-2
分子式	C13H12OS
平均分子量	216.3 g/mol
単同位体質量	216.06088618 g/mol
SMILES	OCc1ccc(Sc2ccccc2)cc1
InChIKey	PGOAWMRWDZJQTB-UHFFFAOYSA-N
PubChem CID	80593
EC No.	228-658-6
DTXSID	DTXSID10212511
現地名	4-(フェニルチオ)ベンゼンメタノール

化学・物理的性質

XLogP	3.1
極性表面積	45.5
水素結合供与体数	1
水素結合受容体数	2
回転可能結合数	3
重原子数	15
形式電荷	0
複雑度	169
融点	46-48°C
沸点	390.2±25.0 °C(Predicted)
密度	1.21±0.1 g/cm3(Predicted)
貯蔵条件	Sealed in dry,Store in freezer, under -20°C
溶解度	DMSO (Slightly), Methanol (Slightly)
外観・状態	Solid
pKa（酸解離定数）	14.26±0.10(Predicted)
色	Pale Beige to Light Beige
InChI	InChI=1S/C13H12OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9,14H,10H2
InChIKey	PGOAWMRWDZJQTB-UHFFFAOYSA-N
SMILES	C1(CO)=CC=C(SC2=CC=CC=C2)C=C1

化学的特性

Pale Beige Solid

安全性と法規制

GHS 分類	This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.WarningH302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory 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)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 2 of 3 reports by companies.There is 1 notification provided by 1 of 3 reports by companies with hazard statement code(s).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.
Hazard Classes and Categories	Acute Tox. 4 (33.3%)Skin Irrit. 2 (33.3%)Eye Irrit. 2A (33.3%)STOT SE 3 (33.3%)
注意喚起語	警告
危険有害性情報	コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

用途

使用

An impurity of Fenticonazole nitrate (F279250), a new potent antimycotic compound.