CAS 1794-48-5 (3-Bromoprop-1-yn-1-yl)benzene (HCID 10987157)

基本情報

CAS: 1794-48-5
標準SMILES: BrCC#Cc1ccccc1
InChIKey: RKNCIBMWPVZEAJ-UHFFFAOYSA-N
分子式: C9H7Br
平均分子量: 195.06 g/mol
単同位体質量: 193.97311232

名称と識別子

優先名称: (3-Bromoprop-1-yn-1-yl)benzene
IUPAC: 3-bromoprop-1-ynylbenzene
英語名: 3-Bromo-1-phenylpropyne
分子式: C9H7Br
分子量: 195.06

名称と別名

(3-bromoprop-1-yn-1-yl)benzeneRefChem:400014683-347-61794-48-53-Bromo-1-phenylpropyne3-bromoprop-1-ynylbenzene1-phenyl-3-bromo-1-propyneBenzene, (3-bromo-1-propyn-1-yl)-(3-Bromo-1-propyn-1-yl)-benzeneMFCD12025402(3-BROMO-PROP-1-YNYL)-BENZENE1-phenyl-3-bromo-1-propyn

名称をさらに表示

(3-Bromo-1-propynyl)benzene solution(3-Bromoprop-1-yn-1-yl)benzene - [B89406](3-Bromo-1-propynyl)benzene solution ~75% in toluene

(3-bromoprop-1-ynyl)benzeneSCHEMBL1151193DTXSID00450849AKOS0175160273-phenylpropargyl bromide(3-Bromo-1-propynyl)benzene(3-bromoprop-1-yn-starbld0024563

データベース識別子

CAS: 1794-48-5
PubChem CID: 10987157
DTXSID: DTXSID00450849
EC Number: 683-347-6
Nikkaji: J889.624K

物性

構造計算による物性

XLogP: 2.9
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 0
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 143

物理化学的性質

沸点: 106 · 106-107 °C(Press: 15 Torr)
比重(密度): 1.377 g/cm3 · 1.377 g/cm3(Temp: 11.5 °C)
闪点: 4 ℃ · 4℃
貯蔵温度: -20 °C · -20°C
外見: solution
BRN: 878435 · 878435
InChI: 1S/C9H7Br/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8H2
InChIKey: RKNCIBMWPVZEAJ-UHFFFAOYSA-N
SMILES: BrCC#Cc1ccccc1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

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

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, 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. 4 (100%)

安全データ

wgk: 3
ridadr: UN1294 - class 3 - PG 2 - Toluene, solution
risk_code: 63-11-22-38-41-48/20-65-67
hazard_code: F,Xn
safety_code: 16-26-36/37/39-62
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3Asp. Tox. 1Eye Dam. 1Flam. Liq. 2Repr. 2Skin Irrit. 2STOT RE 2STOT SE 3
ストレージクラス: 3 - Flammable liquids