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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 136
実験および物理化学的性質
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
- 酸解離定数(Pka)
- 3.86 · 3.86(at 25℃)
- 外見
- 粉
- 色
- ホワイトからライトベージュ
- 水溶解度
- 0.54 g/L · 0.54g/L(32℃)
- BRN
- 2041792 · 2041792
- InChI
- 1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
- InChIKey
- VOIZNVUXCQLQHS-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cccc(Br)c1
- CAS データベース
- 585 · 585-76-2(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · Benzoic acid, 3-bromo-(585-76-2)
- EPAの化学物質情報
- m-Bromobenzoic acid (585-76-2)
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
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
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
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
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- 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
応用分野
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
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.]
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