Methyl 4-bromobenzoate (HCID 12081)

名称と識別子

優先名称: Methyl 4-bromobenzoate
IUPAC: methyl 4-bromobenzoate
現地名: 4-ブロモ安息香酸メチル
英語名: Methyl 4-bromobenzoate
分子式: C8H7BrO2
分子量: 215.04

名称と別名

Methyl 4-bromobenzoate619-42-1METHYL P-BROMOBENZOATEBenzoic acid, 4-bromo-, methyl ester4-Bromobenzoic Acid Methyl Esterp-Bromobenzoic acid, methyl esterBenzoic acid, p-bromo-, methyl esterp-Bromobenzoic acid methyl esterUB1YSJ5XARUNII-UB1YSJ5XAR4-Bromobenzoic acid, methyl esterMethyl p-bromo benzoate

名称をさらに表示

4-ブロモ安息香酸メチルメチルp-ブロモベンゾアートp-ブロモ安息香酸メチル4-ブロモ安息香酸メチル臭化物4‐ブロモ安息香酸メチル4-ブロモ安息香酸メチルエステルメチル 4-ブロモベンゾアート1-ブロモ-4-(メトキシカルボニル)ベンゼンBRBSMERARECHEM AL BF 0075Methyl 4-bromobenzoaMethyl-4-brombenzoatPramexol Impurity 71Methy14-bromobenzoate

NSC 9392NSC-9392EINECS 210-596-61-BROMO-4-(METHOXYCARBONYL)BENZENEDTXSID70607024-METHOXYCARBONYLPHENYL BROMIDE4-METHOXYCARBONYL-1-BROMOBENZENE4-BROMOBENZOIC ACID METHYL ESTER [MI]

データベース識別子

CAS: 619-42-1
PubChem CID: 12081
DTXSID: DTXSID7060702
UNII: UB1YSJ5XAR
EC Number: 210-596-6
Nikkaji: J96.122A

物性

構造計算による物性

XLogP: 3
極性表面積: 26.3 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: 2
重原子数: 11
形式電荷: 0
複雑度: 139

実験および物理化学的性質

Chemical ClassesOther Classes -> Halogenated Esters

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.95

Vapor Pressure0.02 [mmHg]

Physical DescriptionPowder; [Alfa Aesar MSDS]

物理化学的性質

融点: 77 · 77-81 °C (lit.)
沸点: 252.95 °C · 252.95°C (rough estimate)
比重(密度): 1 · 1,689 g/cm3
屈折率: 1.55 · 1.5500 (estimate)
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: 結晶または結晶性粉末
色: 白い
水溶解度: 水に不溶。
Merck: 14 · 14,1408
BRN: 2045132 · 2045132
InChI: 1S/C8H7BrO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKey: HANNIMAAZKBBRE-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(Br)cc1
CAS データベース: 619 · 619-42-1(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Bromobenzoic acid methyl ester(619-42-1)
EPAの化学物質情報: 4 · Benzoic acid, 4-bromo-, methyl ester (619-42-1)

化学的性質

化学的特性WHITE CRYSTALS OR CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 2.3% (1 of 43) of reports.

Warning

H315 (97.7%): 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzoic acid, 4-bromo-, methyl ester

Status: Active Update: 30-11-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18507

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-24/25
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

用途と製造

General Manufacturing InformationBenzoic acid, 4-bromo-, methyl ester: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用Methyl 4-bromobenzoate is a halogenated benzoate used as a reagent in organic synthesis. It can be used to stimulate microbial dechlorination of PCBs. By condensing methyl 4-bromobenzoate with 3-buten-1-ol, 4-(4-methylphenyl)butanal can be obtained.

一般的な説明Methyl 4-bromobenzoate is a para-substituted aryl bromide. Mol-ecules of methyl 4-bromobenzoate are almost planar. The compound is isostructural with methyl 4-iodo-benzoate. The Zeeman effect on the N.Q.R. (nuclear quadrupole resonance) of methyl 4-bromobenzoate on single crystals, has been investigated by the ′geometric method′.