CAS 38185-19-2 4-(Methylthio)benzyl bromide (HCID 11367930)

基本情報

CAS: 38185-19-2
標準SMILES: CSc1ccc(CBr)cc1
InChIKey: QDLKMRTVELBKFE-UHFFFAOYSA-N
分子式: C8H9BrS
平均分子量: 217.13 g/mol
単同位体質量: 215.96083339

名称と識別子

優先名称: 4-(Methylthio)benzyl bromide
IUPAC: 1-(bromomethyl)-4-methylsulfanylbenzene
現地名: 4-(メチルチオ)ベンジルブロミド
英語名: 4-(Methylthio)benzyl bromide 97
分子式: C8H9BrS
分子量: 217.13

名称と別名

4-(Methylthio)benzyl bromide38185-19-2DTXSID80463735RefChem:289204DTXCID70414554627-717-7(4-(bromomethyl)phenyl)(methyl)sulfane1-(bromomethyl)-4-(methylsulfanyl)benzene1-(bromomethyl)-4-methylsulfanylbenzeneMFCD058651961-(bromomethyl)-4-(methylthio)benzene1-(bromomethyl)-4-methylsulfanyl-benzene

名称をさらに表示

4-(メチルチオ)ベンジルブロミド4-(Methylthio)benzyl bromide 974-(Methylthio)benzyl broMide 97%4-(broMoMethyl)phenyl Methyl sulfideBenzene, 1-(bromomethyl)-4-(methylthio)-

4-methylthiobenzylbromide4-methylthiobenzyl bromidepara methylthiobenzyl bromideSCHEMBL3851884-methylsulfanyl-benzyl bromideSCHEMBL111253571-bromomethyl-4-methylthiobenzeneQDLKMRTVELBKFE-UHFFFAOYSA-N

データベース識別子

CAS: 38185-19-2
PubChem CID: 11367930
DTXSID: DTXSID80463735
EC Number: 627-717-7
Nikkaji: J856.761A

物性

構造計算による物性

XLogP: 3
極性表面積: 25.3 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 10
形式電荷: 0
複雑度: 87.3

物理化学的性質

融点: 43 · 43-47 °C(lit.)
沸点: 274.5 · 274.5±23.0 °C(Predicted)
比重(密度): 1.44 · 1.44±0.1 g/cm3(Predicted)
闪点: 230 °F · >230 °F
外見: solid
InChI: 1S/C8H9BrS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3
InChIKey: QDLKMRTVELBKFE-UHFFFAOYSA-N
SMILES: CSc1ccc(CBr)cc1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P270, P272, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (100%)

安全データ

wgk: 3
ridadr: UN 2923 8/PG 2
risk_code: 34-43
hazard_code: C
safety_code: 26-36/37/39-45
Hazard Classifications: Acute Tox. 3 OralSkin Corr. 1BSkin Sens. 1
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials