Benzeneacetonitrile, 4-bromo- (HCID 27914)

名称と識別子

優先名称: Benzeneacetonitrile, 4-bromo-
IUPAC: 2-(4-bromophenyl)acetonitrile
現地名: 4-ブロモベンジルシアニド
英語名: 4-Bromophenylacetonitrile
分子式: C8H6BrN
分子量: 196.04

名称と別名

4-Bromophenylacetonitrile16532-79-92-(4-Bromophenyl)acetonitrile4-Bromobenzyl cyanideBenzeneacetonitrile, 4-bromo-p-Bromophenylacetonitrile4-Bromobenzylcyanidep-Bromobenzyl cyanide4-Bromobenzeneacetonitrile(4-bromophenyl)acetonitrilep-BromobenzylcyanideACETONITRILE, (p-BROMOPHENYL)-

名称をさらに表示

4-ブロモベンジルシアニド(4-ブロモフェニル)アセトニトリルp-ブロモフェニルアセトニトリルp-ブロモベンジルシアニド(p-ブロモフェニル)アセトニトリル4-ブロモフェニルアセトニトリル2-(4-ブロモフェニル)アセトニトリル4-ブロモベンゼンアセトニトリルｐブロモベンジルシアニド4‐ブロモフェニルアセトニトリルPARA BROMO PHENYL ACETONITRILEPBPANp-Bromobenzyl4-bromocyanideThebenzylbroMideP-bromoacetonitrile4-BroMobenzylnitrile

NSC 84174EINECS 240-602-2BRN 1861069DTXSID60517744-09-00-01683 (Beilstein Handbook Reference)RefChem:562964DTXCID5030329240-602-2

データベース識別子

CAS: 16532-79-9
PubChem CID: 27914
DTXSID: DTXSID6051774
EC Number: 240-602-2
Nikkaji: J31.183I

物性

構造計算による物性

XLogP: 2.5
極性表面積: 23.8 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: 1
重原子数: 10
形式電荷: 0
複雑度: 139

物理化学的性質

融点: 47 · 47-49 °C (lit.)
沸点: 116 · 116-118°C 3mm
比重(密度): 1.49 · 1.49
屈折率: 1.655 · 1.6550 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Chloroform (Sparingly), Ethyl Acetate (Sparingly)
外見: 結晶質量
色: 無色～淡褐色
水溶解度: わずかに溶ける
BRN: 1861069 · 1861069
InChI: 1S/C8H6BrN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
InChIKey: MFHFWRBXPQDZSA-UHFFFAOYSA-N
SMILES: Brc1ccc(CC#N)cc1
CAS データベース: 16532 · 16532-79-9(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzeneacetonitrile, 4-bromo-(16532-79-9)
EPAの化学物質情報: 4 · 4-Bromobenzyl cyanide (16532-79-9)

化学的性質

化学的特性colorless to pale brown crystalline mass

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (77%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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)

Aggregated GHS information provided per 61 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

T - indicates a substance that is the subject of a final TSCA section 4 test rule.

Status: Active Update: 10-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27383

Hazard Classes and CategoriesAcute Tox. 3 (77%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: AL8090000
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-36/37/38-20/21/22/36/37/39
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36/37/39-38-26/36/37/39
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids
危険度評価（NFPA 704基準/消防庁データ）: 火災[赤]=1

化学と産業

用途と製造

General Manufacturing InformationBenzeneacetonitrile, 4-bromo-: INACTIVE

応用分野

使用4-Bromophenylacetonitrile is a chemical model used for the study and analysis of human buccal absorption of pharmaceuticals.

一般的な説明4-Bromophenylacetonitrile undergoes reduction using 1,1,3,3-tetramethyldisiloxane activated by a non-toxic titanium(IV) isopropoxide to yield 4-bromophenylethylamine.