CAS 3839-22-3 2-Cyanobenzoic acid (HCID 138061)

名称と識別子

優先名称: 2-Cyanobenzoic acid
IUPAC: 2-cyanobenzoic acid
現地名: 2-シアノ安息香酸
英語名: 2-Cyanobenzoic acid
分子式: C8H5NO2
分子量: 147.13

名称と別名

2-Cyanobenzoic acid3839-22-3DTXSID70191732NSC 193443RefChem:470721DTXCID10114223675-699-4o-Cyanobenzoic acidBenzoic acid, 2-cyano-2-CARBOXYBENZONITRILEMFCD00045796Cyanobenzoic acid

名称をさらに表示

o-シアノ安息香酸2-シアノ安息香酸RARECHEM AL BE 06982-Cyanobenzoic acid,97%2-Cyanobenzoic acid, 95% 1GR

NSC-1934432-CyanobenzoicAcido-Carboxybenzonitrile2-carboxy-benzonitrileTIMTEC-BB SBB008461Benzoic acid, 2-cyano- (9CI)2-cyano-benzoic acid2-Cyanobenzoic acid #

データベース識別子

CAS: 3839-22-3
PubChem CID: 138061
DTXSID: DTXSID70191732
UNII: 66C522DC4Q
EC Number: 675-699-4
Nikkaji: J79.864I

物性

構造計算による物性

XLogP: 1.2
極性表面積: 61.1 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 203

物理化学的性質

融点: 212 °C · 212 °C (lit.)
沸点: 341.9 · 341.9±25.0 °C(Predicted)
比重(密度): 1.32 · 1.32±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（少量）、メタノール（少量）
外見: 液体または低融点固体
酸解離定数(Pka): 1 · pK1:3.14 (25°C)
色: 無色透明～淡黄色または白色～淡黄色
InChI: InChI=1S/C8H5NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H,10,11)
InChIKey: DTNSDCJFTHMDAK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC=C1C#N
CAS データベース: 3839 · 3839-22-3(CAS DataBase Reference)

化学的性質

化学的特性Off-white needles

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302+H312+H332 (11.1%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (77.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (88.9%): 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 9 reports by companies from 6 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (77.8%)；Acute Tox. 4 (33.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (33.3%)；STOT SE 3 (88.9%)

安全データ

wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xi,Xn
safety_code: 26-36/37/39-36
hazard_class: 6.1
packing_group: III
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用2-Cyanobenzoic acid has been used as reactant in the synthesis of T-box riboswitch antiterminator RNA-binding oxazolidinone derivatives, Benzoate modified β-cyclodextrin derivatives and Pyrrolo[1,2-f]triazines for use as JAK2 inhibitors. As a reactant involved in decarboxylation, decarboxylative halogenation and protodecarboxylation.

一般的な説明2-Cyanobenzoic acid can be prepared from phthalic anhydride. Mass spectrophotometry, NMR, IR are extremely useful techniques to determine the ring-chain tautomeric equilibrium of 2-cyanobenzoic acid in all three phases. The standard (p° = 0.1MPa) molar enthalpy of formation of 2-cyanobenzoic acid is -(150.7 ± 2.0) kJ.mol-1.