5-Bromopyridine-2-carbonitrile (HCID 817154)

名称と識別子

優先名称: 5-Bromopyridine-2-carbonitrile
IUPAC: 5-bromopyridine-2-carbonitrile
現地名: 5-ブロモ-2-シアノピリジン臭化物
英語名: 5-Bromo-2-pyridinecarbonitrile
分子式: C6H3BrN2
分子量: 183.01

名称と別名

5-bromopyridine-2-carbonitrileRefChem:534093628-634-997483-77-75-Bromo-2-Cyanopyridine5-bromopicolinonitrile5-Bromo-2-pyridinecarbonitrile2-cyano-5-bromopyridine3-bromo-6-pyridinecarbonitrileMFCD00234144Tedizolid Impurity 235-bromo-pyridine-2-carbonitrile

名称をさらに表示

5-ブロモ-2-シアノピリジン5-ブロモ-2-シアノピリジン臭化物5-ブロモ-2-ピリジンカルボニトリル5-ブロモピコリノニトリル3-ブロモ-6-ピリジンカルボニトリル3-ブロモ-6-シアノピリジン5-ブロモピリジン-2-カルボニトリル2-シアノ-5-ブロモピリジン2-PYRIDITorezolid-12IFLAB-BB F1926-0030Tedizolid Impurity 40Tedizolid Impurity 65Tedizolid impurity5872-CYANO-5-BROMOPYRIDIN

2-pyridinecarbonitrile, 5-bromo-Torezolid Impurity 13;5-Bromo-2-cyanopyridineTedizolid impurityTedizolid Intermediates5-bromo 2-cyanopyridine6-cyano-3-bromopyridine5-bromo-2-cyano-pyridine3-Bromo-6-cyano-pyridine

データベース識別子

CAS: 97483-77-7
PubChem CID: 817154
DTXSID: DTXSID50355754
EC Number: 628-634-9
Nikkaji: J1.944.665D

物性

構造計算による物性

XLogP: 1.6
極性表面積: 36.7 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: 0
重原子数: 9
形式電荷: 0
複雑度: 137

物理化学的性質

融点: 128 · 128-132 °C (lit.)
沸点: 100 · 100-110 °C/3 mmHg (lit.)
比重(密度): 1.72 · 1.72±0.1 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: ジクロロメタン、エーテル、酢酸エチル、メタノールに可溶
酸解離定数(Pka): -2.68 · -2.68±0.10(Predicted)
外見: powder to crystal
色: White to Light yellow to Light orange
BRN: 5498624 · 5498624
InChI: InChI=1S/C6H3BrN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H
InChIKey: DMSHUVBQFSNBBL-UHFFFAOYSA-N
SMILES: C1(C#N)=NC=C(Br)C=C1
CAS データベース: 97483 · 97483-77-7(CAS DataBase Reference)

化学的性質 · 2 件

化学的特性Light yellow Cryst

化学的特性The intramolecular hyperconjugative interactions of the p to p* transitions from (C1—C2, C3—C4. C5—N6) p bonds in pyridine ring lead to strong delocalization. In particular, there is a little deviation in the energetic contributions from p (C1—C2 and C3—C4) bonds to p* [(C3—C4, C5—N6) and (C1—C2, C5—N6)] antibond transitions of (22.96, 17.04 kJ mol1 ) and (18.04, 24.81 kJ mol1 ), respectively, compared to other contributions in the ring. As well as the hyperconjugative interactions of the s / s* transitions occur from various bonds in our molecule; particularly, σ (C1—C11) and (C11—N12) having the bigger energetic contribution of their antibonding σ* (C11—N12) and (C1—C11) interactions at 8.28 and 8.68 kJ mol1 , respectively[1]. The most interaction energy, related to the resonance in the molecule, electron donating from the LP(2) N12 to the antibonding σ* (C1—C11) leads to moderate stabilization energy of 11.95 kJ mol1 is shown below.

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (89.8%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 49 reports by companies from 8 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 (89.8%)

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29339900
risk_code: 22-37/38-41-36/37/38-20/21/22-43
hazard_code: Xn,T,Xi
hazard_note: Harmful
safety_code: 26-36/37/39-36/37-9
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野 · 1 件

使用5-Bromo-2-pyridinecarbonitrile can be used in the synthesis of aza-terphenyl diamidine analogs, which exhibits potent antiprotozoal activity. It can also be used in the synthesis of pyridine-diketopyrrolopyrrole(PyDPP), a building block for preparing low band-gap copolymers for use as electron donor in polymer solar cells.