3-ブロモ安息香酸メチル

Methyl 3-bromobenzoate

HCID 12070

基本情報

CAS
618-89-3
標準SMILES
COC(=O)c1cccc(Br)c1
InChIKey
KMFJVYMFCAIRAN-UHFFFAOYSA-N
分子式
C8H7BrO2
平均分子量
215.04 g/mol
単同位体質量
213.96294156

名称と識別子

優先名称
Methyl 3-bromobenzoate
IUPAC
methyl 3-bromobenzoate
現地名
3-ブロモ安息香酸メチル
英語名
Methyl 3-bromobenzoate
分子式
C8H7BrO2
分子量
215.04

名称と別名

METHYL 3-BROMOBENZOATEBenzoic acid, 3-bromo-, methyl esterm-Bromobenzoic acid methyl esterMethyl m-bromo benzoateNSC 7319EINECS 210-569-9DTXSID6060688Methyl mbromobenzoateRefChem:157457DTXCID00431393Bromobenzoic acid, methyl esterBenzoic acid, mbromo, methyl ester
名称をさらに表示
3-ブロモ安息香酸メチルm-ブロモ安息香酸メチルメチルm-ブロモベンゾアート3‐ブロモ安息香酸メチルメチル 3-ブロモベンゾアートRARECHEM AL BF 00523-Bromobenzoate MethylMethyl-3-Bromobenzoate 98%Methyl 3-Bromobenzoate >Methyl 3-bromobenzoate, 95%Methyl 3-bromobenzoate, 98+%3-bromo-benzoicacimethylesterBenzoicacid, m-bromo-, methyl
Benzoic acid, 3bromo, methyl ester210-569-9InChI=1/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1HKMFJVYMFCAIRAN-UHFFFAOYSA-N618-89-33-Bromobenzoic Acid Methyl EsterMethyl m-bromobenzoate3-Bromobenzoic acid, methyl ester

データベース識別子

CAS
618-89-3
PubChem CID
12070
DTXSID
DTXSID6060688
EC Number
210-569-9
Nikkaji
J96.121C

物性

構造計算による物性

XLogP
2.9
極性表面積
26.3 Ų
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

実験および物理化学的性質

Chemical ClassesOther Classes -> Halogenated Esters
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Vapor Pressure0.02 [mmHg]
Physical DescriptionCrystalline solid; mp = 29-30 deg C; [Alfa Aesar MSDS]

物理化学的性質

融点
31 · 31-33 °C(lit.)
沸点
127 · 127-128 °C15 mm Hg(lit.)
比重(密度)
1.5313 · 1.5313 (rough estimate)
屈折率
1.5575 · 1.5575
闪点
230 °F · >230 °F
貯蔵温度
Sealed in dry,Room Temperature

化学的性質

化学的特性Methyl 3-bromobenzoate is white to light yellow low melting crystalline

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (33.3%): 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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

安全データ

wgk
3
tsca
TSCA listed
hs_code
29163990
risk_code
36/37/38
hazard_code
Xi
safety_code
37/39-26-24/25

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 3-bromo-, methyl ester: ACTIVE
応用分野 · 3 件

用途有機合成原料。

使用Methyl 3-bromobenzoate is an halogenated benzoate derivative used as a reagent in organic synthesis.Methyl 3-bromobenzoate is used in the synthesis of a novel series of tetrahydro dibenzazocine as inhibitors of 17β-hydroxysteroid dehydrogenase type 3.

一般的な説明Methyl 3-bromobenzoate is an aryl bromide. It undergoes stereoconvergent cross-coupling with potassium trifluoro(1-phenylethyl)borate to form 1,1-diarylethane derivative. The Negishi cross-coupling reaction between methyl 3-bromobenzoate and diarylzinc reagents in the presence of a palladium catalyst has been reported. Methyl-3-bromobenzoate can be converted into the corresponding benzonitrile using dichloro[bis{1-(dicyclohexylphosphanyl)piperidine}]palladium as a C-C cross-coupling catalyst and K4[Fe(CN)6] as a cyanating agent.

サプライヤー100 社

常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

関連反応

110 件

化合物ノート

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