5-Bromo-4-methylpyridine-2-carbonitrile

HCID 53395468

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 886364-86-9
標準SMILES: Cc1cc(C#N)ncc1Br
InChIKey: JAQLBGDFALXUMV-UHFFFAOYSA-N
分子式: C7H5BrN2
平均分子量: 197.03 g/mol
単同位体質量: 195.96361

名称と識別子

優先名称: 5-Bromo-4-methylpyridine-2-carbonitrile
IUPAC: 5-bromo-4-methylpyridine-2-carbonitrile
英語名: 5-Bromo-4-methyl-pyridine-2-carbonitrile
分子式: C7H5BrN2
分子量: 197.03

名称と別名

886364-86-95-Bromo-4-methylpyridine-2-carbonitrileDTXSID10694156RefChem:301910DTXCID20644905691-626-95-Bromo-4-methylpicolinonitrile5-Bromo-2-cyano-4-methylpyridine5-BROMO-4-METHYL-2-PYRIDINECARBONITRILE5-bromo-4-methyl-pyridine-2-carbonitrileMFCD07375090SCHEMBL153228

名称をさらに表示

1021065-Bromo-2-cyano-4-methyL2-Cyano-4-methyl-5-bromopyridine5-Bromo-4-methyl-2-cyanopyridine2-CYANO-5-BROMO-4-METHYL PYRIDINE2-Pyridinecarbonitrile, 5-bromo-4-methyl-

JAQLBGDFALXUMV-UHFFFAOYSA-NAKOS006286089AB41150CS-W019687FS-3207SY065579DB-078045F079169

データベース識別子

CAS: 886364-86-9
PubChem CID: 53395468
DTXSID: DTXSID10694156
EC Number: 691-626-9

物性

構造計算による物性

XLogP: 2
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: 10
形式電荷: 0
複雑度: 160

物理化学的性質

沸点: 293.3 · 293.3±35.0 °C(Predicted)
比重(密度): 1.61 · 1.61±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): -2.02 · -2.02±0.18(Predicted)
外見: powder
色: grey
InChI: InChI=1S/C7H5BrN2/c1-5-2-6(3-9)10-4-7(5)8/h2,4H,1H3
InChIKey: JAQLBGDFALXUMV-UHFFFAOYSA-N
SMILES: C1(C#N)=NC=C(Br)C(C)=C1

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (97.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.