6-ブロモヘキサンニトリル

6-Bromohexanenitrile

HCID 81093CAS 6621-59-6

部分構造検索類似構造を探す

基本情報

標準SMILES: N#CCCCCCBr
InChIKey: PHOSWLARCIBBJZ-UHFFFAOYSA-N
分子式: C6H10BrN
平均分子量: 176.05 g/mol
単同位体質量: 174.99966142

名称と識別子

優先名称: 6-Bromohexanenitrile
IUPAC: 6-bromohexanenitrile
現地名: 6-ブロモヘキサンニトリル
英語名: 6-Bromohexanenitrile
分子式: C6H10BrN
分子量: 176.05

名称と別名

6-Bromohexanenitrile6-BromohexanonitrileHexanenitrile, 6-bromo-T2AX3BGU9ZEINECS 229-570-0NSC 59712NSC-59712DTXSID9064421PHOSWLARCIBBJZ-UHFFFAOYSA-RefChem:104329DTXCID3044758InChI=1/C6H10BrN/c7-5-3-1-2-4-6-8/h1-5H2

名称をさらに表示

6-ブロモヘキサンニトリル６ブロモヘキサンニトリル6-bromo-hexanenitril6-Bromocapronitrile,97%6-Bromohexanenitrile,97%6-Bromohexanenitrile,95%6-BROMOHEXANONITRILE FOR SYNTHESIS

PHOSWLARCIBBJZ-UHFFFAOYSA-N6621-59-66-Bromocapronitrile5-Bromopentyl cyanideMFCD00013834C6H10BrNNSC597126-Bromo-hexanenitrile

データベース識別子

CAS: 6621-59-6
PubChem CID: 81093
DTXSID: DTXSID9064421
UNII: T2AX3BGU9Z
EC Number: 229-570-0
Nikkaji: J149.967J

物性

構造計算による物性

XLogP: 1.7
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: 4
重原子数: 8
形式電荷: 0
複雑度: 81.8

物理化学的性質

沸点: 134 °C/13 · 134 °C/13 mmHg (lit.)
比重(密度): 1.328 g/mL · 1.328 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.477(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム、メタノール（微量）
外見: 油
色: 無色
比重: 1.328 · 1.328
BRN: 1744172 · 1744172
InChI: InChI=1S/C6H10BrN/c7-5-3-1-2-4-6-8/h1-5H2
InChIKey: PHOSWLARCIBBJZ-UHFFFAOYSA-N
SMILES: C(#N)CCCCCBr
CAS データベース: 6621 · 6621-59-6(CAS DataBase Reference)
EPAの化学物質情報: 6 · Hexanenitrile, 6-bromo- (6621-59-6)

化学的性質

化学的特性clear slightly yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information6-Bromohexanonitrile: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (11.1%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: 3276
hs_code: 29269090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1
packing_group: III
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationHexanenitrile, 6-bromo-: ACTIVE

応用分野 · 2 件

使用6-Bromohexanenitrile (6-Bromocapronitrile, 6-Bromohexanonitrile) is suitable reagent used in the synthesis of (5-cyanopentyl)zinc(II) bromide, an organozinc reagent. It may be used in the synthesis of the following:6-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)hexanenitrile.dimethyl 6,6′-dithiobiscaproimidate, a long-chain dithiobisimidate.N-benzyloxy-(4-cyanopentyl)-carbamic acid ethyl ester, a N-benzyloxy carbamate derivative.1-hetarylsulfanyl-ω-cyanoalkanes.

一般的な説明6-Bromohexanenitrile (6-Bromohexanonitrile) is an ω-bromoalkanonitrile. Friedel Crafts alkylation of 6-bromohexanenitrile with benzene has been studied.