2-ヒドロキシ-4-ニトロベンゾニトリル

2-Hydroxy-4-nitrobenzonitrile

HCID 286148CAS 39835-14-8

部分構造検索類似構造を探す

基本情報

標準SMILES: N#Cc1ccc([N+](=O)[O-])cc1O
InChIKey: DZNPHVPBCNZVGW-UHFFFAOYSA-N
分子式: C7H4N2O3
平均分子量: 164.12 g/mol
単同位体質量: 164.02219199

名称と識別子

優先名称: 2-Hydroxy-4-nitrobenzonitrile
IUPAC: 2-hydroxy-4-nitrobenzonitrile
現地名: 2-ヒドロキシ-4-ニトロベンゾニトリル
英語名: 2-HYDROXY-4-NITROBENZONITRILE
分子式: C7H4N2O3
分子量: 164.12

名称と別名

2-hydroxy-4-nitrobenzonitrile39835-14-82-Cyano-5-nitrophenolMFCD022588752-Hydroxy-4-nitro-benzonitrile39035-14-8Benzonitrile, 2-hydroxy-4-nitro-NSC1439814-nitro-2-hydroxybenzonitrileSCHEMBL361541DTXSID70960400DZNPHVPBCNZVGW-UHFFFAOYSA-N

名称をさらに表示

2-ヒドロキシ-4-ニトロベンゾニトリル2-HYDROXY-4-NITROBENZONITRILE 98%JRH-04201, 2-Hydroxy-4-nitrobenzonitrile, 97%

CL9070AKOS006223876FH70360NSC 143981NSC-143981AC-26136AS-46196SY238455

データベース識別子

CAS: 39835-14-8
PubChem CID: 286148
DTXSID: DTXSID70960400
EC Number: 672-564-1
Nikkaji: J484.054B

物性

構造計算による物性

XLogP: 2.3
極性表面積: 89.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 227

物理化学的性質

融点: 160 · 160-161°C
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
InChI: 1S/C7H4N2O3/c8-4-5-1-2-6(9(11)12)3-7(5)10/h1-3,10H
InChIKey: DZNPHVPBCNZVGW-UHFFFAOYSA-N
SMILES: OC1=C(C#N)C=CC([N+]([O-])=O)=C1
CAS データベース: 39835 · 39835-14-8(CAS DataBase Reference)

化学的性質

化学的特性Yellow needles

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 2 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.