3-Cyanobenzoic acid (HCID 15875)

名称と識別子

優先名称: 3-Cyanobenzoic acid
IUPAC: 3-cyanobenzoic acid
現地名: 3-シアノ安息香酸
英語名: 3-Cyanobenzoic acid
分子式: C8H5NO2
分子量: 147.13

名称と別名

3-CYANOBENZOIC ACID1877-72-1m-Cyanobenzoic acidBenzoic acid, 3-cyano-3-CarboxybenzonitrileBenzoic acid, m-cyano-m-CarboxybenzonitrileD2GC692D78UNII-D2GC692D78EINECS 217-511-1DTXSID00172074RefChem:93570

名称をさらに表示

3-シアノ安息香酸m-シアノ安息香酸３シアノ安息香酸3‐シアノ安息香酸3-カルボキシベンゾニトリル3-cyanobenzoateRARECHEM AL BE 00513-Cyanobenzoic acid 98%3-Cyanobenzoic Acid >

DTXCID1094565217-511-1GYLKKXHEIIFTJH-UHFFFAOYSA-NInChI=1/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,113-Cyano-benzoic acidMFCD000024863-cyano benzoic acid3-Cyanobenzoic acid, 98%

データベース識別子

CAS: 1877-72-1
PubChem CID: 15875
DTXSID: DTXSID00172074
ChEMBL: CHEMBL66210
UNII: D2GC692D78
EC Number: 217-511-1
Nikkaji: J80.335I

物性

構造計算による物性

XLogP: 1.5
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

実験および物理化学的性質

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP1.48

物理化学的性質

融点: 220 · 220-224 °C (lit.)
沸点: 267.22 °C · 267.22°C (rough estimate)
比重(密度): 1.3067 · 1.3067 (rough estimate)
屈折率: 1.47 · 1.4700 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
外見: 粉
酸解離定数(Pka): 3.6 · 3.60(at 25℃)
色: 白～ほぼ白
BRN: 1862566 · 1862566
InChI: InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)
InChIKey: GYLKKXHEIIFTJH-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(C#N)=C1
CAS データベース: 1877 · 1877-72-1(CAS DataBase Reference)
NISTの化学物質情報: 3 · Benzoic acid, 3-cyano-(1877-72-1)

化学的性質

化学的特性White Powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 75 reports by companies from 7 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-22
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用3-Cyanobenzoic acid was used in the preparation of new Co(II)-doped Zn(II)-tetrazole-benzoate coordination polymers via in situ [2+3] cycloaddition reactions with NaN3 in the presence of Zn(II) and/or Co(II) salts under hydrothermal conditions. It was also used in the synthesis of three-dimensional coordination polymer, [Mn3(OH)2Na2(3-cnba)6]n (3-Hcnba = 3-cyanobenzoic acid).