5-メチル-3-ピリジンカルボニトリル

5-Methylnicotinonitrile

HCID 637838

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 42885-14-3
標準SMILES: Cc1cncc(C#N)c1
InChIKey: VDWQWOXVBXURMT-UHFFFAOYSA-N
分子式: C7H6N2
平均分子量: 118.14 g/mol
単同位体質量: 118.05309819

名称と識別子

優先名称: 5-Methylnicotinonitrile
IUPAC: 5-methylpyridine-3-carbonitrile
現地名: 5-メチル-3-ピリジンカルボニトリル
英語名: 3-Cyano-5-methylpyridine
分子式: C7H6N2
分子量: 118.14

名称と別名

5-methylnicotinonitrile42885-14-33-Cyano-5-methylpyridine3-pyridinecarbonitrile, 5-methyl-5-Methyl-3-pyridinecarbonitrile5-cyano-3-methylpyridineUNII-15462UXN1X15462UXN1XEINECS 255-988-83-METHYL-5-CYANOPYRIDINENICOTINONITRILE, 5-METHYL-RefChem:103210

名称をさらに表示

5-メチル-3-ピリジンカルボニトリル5-メチルピリジン-3-カルボニトリル5-Cyano-3-picoline3-CYANO-5-METHYLPYRIDINE 98+%5-Methylpyridine-3-carbonitrile 97%3-CYANO-5-METHYLPYRIDINE ISO 9001：2015 REACH

255-988-8InChI=1/C7H6N2/c1-6-2-7(3-8)5-9-4-6/h2,4-5H,1H5-Methylpyridine-3-carbonitrileMFCD006731515-Methyl-nicotinonitrileSCHEMBL149800orb3023269SCHEMBL1035312

データベース識別子

CAS: 42885-14-3
PubChem CID: 637838
DTXSID: DTXSID30962768
ChEMBL: CHEMBL4528869
UNII: 15462UXN1X
EC Number: 255-988-8
Nikkaji: J309.995D

物性

構造計算による物性

XLogP: 0.9
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: 133

物理化学的性質

融点: 83 · 83-87 °C
沸点: 237.2 · 237.2±20.0 °C(Predicted)
比重(密度): 1.08 · 1.08±0.1 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
外見: solid
酸解離定数(Pka): 2.08 · 2.08±0.20(Predicted)
BRN: 111258 · 111258
InChI: 1S/C7H6N2/c1-6-2-7(3-8)5-9-4-6/h2,4-5H,1H3
InChIKey: VDWQWOXVBXURMT-UHFFFAOYSA-N
SMILES: Cc1cncc(c1)C#N
CAS データベース: 42885 · 42885-14-3(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (91.1%): Toxic if swallowed [Danger Acute toxicity, oral]

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 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

Hazard Classes and CategoriesAcute Tox. 3 (91.1%)

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2933399990
risk_code: 22-37/38-41-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36/39-36
hazard_class: 6.1
packing_group: III
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