3-シアノ安息香酸メチル

Benzoic acid, 3-cyano-, methyl ester

HCID 83554CAS 13531-48-1

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1cccc(C#N)c1
InChIKey: XPBHWSMZTSSEJE-UHFFFAOYSA-N
分子式: C9H7NO2
平均分子量: 161.16 g/mol
単同位体質量: 161.04767846

概要

Methyl 3-cyanobenzoate is a benzoate ester.

名称と識別子

優先名称: Benzoic acid, 3-cyano-, methyl ester
IUPAC: methyl 3-cyanobenzoate
現地名: 3-シアノ安息香酸メチル
英語名: Methyl 3-cyanobenzoate
分子式: C9H7NO2
分子量: 161.16

名称と別名

methyl 3-cyanobenzoateBenzoic acid, 3-cyano-, methyl esterMethyl m-cyanobenzoateDTXSID4065521RefChem:118401DTXCID5034307620-003-6InChI=1/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H13531-48-13-Cyanobenzoic acid methyl esterMFCD00220156methyl-3-cyanobenzoate

名称をさらに表示

3-シアノ安息香酸メチル3‐シアノ安息香酸メチルメチル 3-シアノベンゾアートRARECHEM AL BF 0051Mehyl3-Cyanobenzaldehyde2,7-Naphthyridin-1(6H)-oneMethyl 3-cyanobenzoate, 95+%3-cyano-benzoicacimethylester3-Cyanobenzok Acid Methyl Ester

3-cyano-benzoic acid methyl esterMETHYL3-CYANOBENZOATEMethyl 3-Cyanobenzoate; Methyl m-Cyanobenzoate; m-Cyanobenzoic Acid Methyl Ester; 3-(Methoxycarbonyl)benzonitrile;SCHEMBL600403-CN-C6H4-COOCH3orb3030454SCHEMBL4286586SCHEMBL4292695

データベース識別子

CAS: 13531-48-1
PubChem CID: 83554
DTXSID: DTXSID4065521
ChEBI: CHEBI:194897
UNII: T4FQ47T45F
EC Number: 620-003-6
Nikkaji: J378.587D

物性

構造計算による物性

XLogP: 1.8
極性表面積: 50.1 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 216

実験および物理化学的性質

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

物理化学的性質

融点: 58 °C · 58 °C
沸点: 267.2 · 267.2±23.0 °C(Predicted)
比重(密度): 1.18 · 1.18±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
色: ホワイトからオフホワイト
InChI: InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3
InChIKey: XPBHWSMZTSSEJE-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(C#N)=C1
LogP: 1.82 · 1.82
CAS データベース: 13531 · 13531-48-1(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-CN-C6H4-COOCH3(13531-48-1)
EPAの化学物質情報: 3 · Benzoic acid, 3-cyano-, methyl ester (13531-48-1)

化学的性質

化学的特性White crystal

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 14-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27433

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

安全データ

tsca: TSCA listed
ridadr: UN3439
hs_code: 2916399090
risk_code: 20/21/22
hazard_code: Xn
safety_code: 22-26-36/37/39
hazard_class: 6.1
毒劇物取締法: III

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 3-cyano-, methyl ester: INACTIVE

応用分野 · 1 件

使用3-Cyanobenzoic Acid Methyl Ester, is an intermediate for the synthesis of 3-Carbamoylbenzoic Acid Derivatives as Inhibitors of Human Apurinic/Apyrimidinic Endonuclease 1 (APE1). It can also be used for the preparation of 3-[5-(2-Fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic Acid Sodium Salt (F596070).