3-ブロモ安息香酸

3-Bromobenzoic acid

HCID 11456

基本情報

CAS
585-76-2
標準SMILES
O=C(O)c1cccc(Br)c1
InChIKey
VOIZNVUXCQLQHS-UHFFFAOYSA-N
分子式
C7H5BrO2
平均分子量
201.02 g/mol
単同位体質量
199.9472915

概要

3-bromobenzoic acid is a bromobenzoic acid carrying a single bromo subsituent at the 3-position.

名称と識別子

優先名称
3-Bromobenzoic acid
IUPAC
3-bromobenzoic acid
現地名
3-ブロモ安息香酸
英語名
3-Bromobenzoic acid
分子式
C7H5BrO2
分子量
201.02

名称と別名

3-BROMOBENZOIC ACID585-76-2m-Bromobenzoic acidBenzoic acid, 3-bromo-Benzoic acid, m-bromo-NSC 3980EINECS 209-562-37DCT3A73LXNSC 32739AI3-08854NSC-3980NSC-32739
名称をさらに表示
3-ブロモ安息香酸m-ブロモ安息香酸3ブロモ安息香酸3-ブロモ安息香酸 臭化物3‐ブロモ安息香酸3-BromobenzoicAcid99%QVR CENSC 83519BrombenzoesaureBrombenzoicacid3-BROMBENZOIC ACID3-bromo-benzoicaci3-BroMobenzoic aicd
BENZOIC ACID,2-BROMODTXSID8060408CHEBI:166850mBromobenzoic acidBenzoic acid, mbromoBenzoic acid, 3bromoRefChem:499305Benzoic acid, mbromo (8CI)

データベース識別子

CAS
585-76-2
PubChem CID
11456
DTXSID
DTXSID8060408
ChEMBL
CHEMBL63399
ChEBI
CHEBI:166850
UNII
7DCT3A73LX
EC Number
209-562-3
Nikkaji
J94.962K

物性

構造計算による物性

XLogP
2.9
極性表面積
37.3 Ų
水素結合供与体数
1
水素結合受容体数
2
回転可能結合数
1
重原子数
10

実験および物理化学的性質

Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.83
Physical DescriptionOff-white crystalline powder; [Alfa Aesar MSDS]

物理化学的性質

融点
155 · 155-158 °C(lit.)
沸点
280 °C · >280 °C
比重(密度)
1 · 1,948 g/cm3
屈折率
1.608 · 1.6080 (estimate)
貯蔵温度
Sealed in dry,Room Temperature
溶解性
50 mg/mL · メタノール:可溶50mg/mL 無色透明

化学的性質

化学的特性white to light yellow crystal powder. soluble in alcohols and ethers, insoluble in water.Used as organic synthesis reagent.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (98.1%): 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 54 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzoic acid, 3-bromo-

Status: Active Update: 27-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24438

Benzoic acid, 3-bromo-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (98.1%)

安全データ

wgk
3
tsca
TSCA listed
hs_code
29163990
risk_code
36/37/38-37/38-36
化審法
(3)-62
hazard_code
Xi

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 3-bromo-: ACTIVE
応用分野 · 1 件

使用3-Bromobenzoic acid was used as test solute in the determination of acidity constants by capillary zone electrophoresis. It was used as internal standard to study the retention mechanisms of an unmodified and a hydroxylated polystyrene-divinylbenzene polymer by solid-phase extraction. It was also used in synthesis of N-(1,1-dimethyl-2-hydroxyethyl)-3-bromobenzamide.

調製方法 · 2 件

製造方法3-Bromobenzoic acid is synthesized from 3-bromotoluene by oxidation of potassium permanganate. Mix m-bromotoluene, potassium hydroxide and water, heat to boiling, slowly add potassium permanganate, and reflux for 4 hours after adding. After acidification by filtration, the crude product was obtained by filtration. Then it is dissolved in ethanol with ammonia water, acidified with hydrochloric acid, filtered and washed with water to obtain 3-bromobenzoic acid.

純化方法Crystallise the acid from acetone/water, MeOH or acetic acid. The anilide has m 137o (from EtOH/H2O). [Beilstein 9 IV 1013.]

サプライヤー100 社

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関連反応

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化合物ノート

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