4-(フェニルチオ)ベンズアルデヒド

Benzaldehyde, p-phenylthio-

HCID 71023

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1208-88-4
標準SMILES: O=Cc1ccc(Sc2ccccc2)cc1
InChIKey: VDNBWBPUFMZCEW-UHFFFAOYSA-N
分子式: C13H10OS
平均分子量: 214.28 g/mol
単同位体質量: 214.04523611

名称と識別子

優先名称: Benzaldehyde, p-phenylthio-
IUPAC: 4-phenylsulfanylbenzaldehyde
現地名: 4-(フェニルチオ)ベンズアルデヒド
英語名: 4-(PHENYLTHIO)BENZALDEHYDE
分子式: C13H10OS
分子量: 214.28

名称と別名

4-(Phenylthio)benzaldehyde1208-88-4p-(Phenylthio)benzaldehydeBenzaldehyde, p-phenylthio-p-PhenylthiobenzaldehydeBRN 2255322EINECS 214-905-5DTXSID901530194-08-00-00308 (Beilstein Handbook Reference)RefChem:561397DTXCID6075510214-905-5

名称をさらに表示

4-(フェニルチオ)ベンズアルデヒドp-フェニルチオベンズアルデヒド4-(フェニルチオ)バンズアルデヒドスルフィド4-(フェニルチオ)バンズアルデヒド4-(フェニルスルファニル)ベンズアルデヒドAKOS B022078ART-CHEM-BB B022078

4-(phenylsulfanyl)benzaldehyde4-phenylsulfanylbenzaldehyde4-Phenylsulfanyl-benzaldehydeBenzaldehyde, 4-(phenylthio)-MFCD016665784-phenylthiobenzaldehyde4-phenylthio benzaldehyde4-(Phenythio)benzaldehde

データベース識別子

CAS: 1208-88-4
PubChem CID: 71023
DTXSID: DTXSID90153019
EC Number: 214-905-5
Nikkaji: J148.954B

物性

構造計算による物性

XLogP: 3.5
極性表面積: 42.4 Å²
水素結合供与体数: 0
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: 191

物理化学的性質

融点: 53 · 53-54 °C
沸点: 136 · 136-138 °C(Press: 0.1 Torr)
比重(密度): 1.2 · 1.20±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
InChI: InChI=1S/C13H10OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-10H
InChIKey: VDNBWBPUFMZCEW-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(SC2=CC=CC=C2)C=C1
CAS データベース: 1208 · 1208-88-4(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H302 (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 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)

Aggregated GHS information provided per 3 reports by companies from 2 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.