2-ブロモ安息香酸

2-Bromobenzoic acid

HCID 6940CAS 25638-04-4
部分構造検索類似構造を探す

基本情報

標準SMILES
O=C(O)c1ccccc1Br
InChIKey
XRXMNWGCKISMOH-UHFFFAOYSA-N
分子式
C7H5BrO2
平均分子量
201.02 g/mol
単同位体質量
199.94729

名称と識別子

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

名称と別名

2-BROMOBENZOIC ACID88-65-3o-Bromobenzoic acidBenzoic acid, 2-bromo-Benzoic acid, o-bromo-AZ789TZS4LNSC-6976DTXSID3038690RefChem:467214DTXCID1018690201-848-62-Bromobenzoate
名称をさらに表示
2-ブロモ安息香酸2-ブロモベンゼンカルボン酸o-ブロモ安息香酸oブロモ安息香酸2‐ブロモ安息香酸2-BromobenzoicEINECS2Pramipexol 61bromobenzoicacid2-Brombenzoesure2-BROMO BENZOIC A2-bromo-benzoicaci
Bromobenzoic acidMFCD00002402Benzoic acid, bromo-2-Bromobenzoic aicd2-bromo benzoic acid2-Bromo-benzoic acid25638-04-42-Bromobenzoicacid

データベース識別子

CAS
25638-04-4、88-65-3
PubChem CID
6940
DTXSID
DTXSID3038690
ChEMBL
CHEMBL115950
UNII
AZ789TZS4L
EC Number
201-848-6
Nikkaji
J94.961B

物性

構造計算による物性

XLogP
2.2
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

Vapor Pressure0.000827 [mmHg]
Physical DescriptionBeige crystalline solid; [Sigma-Aldrich MSDS]
Kovats Retention Index1459

物理化学的性質

融点
147 · 147-150 °C (lit.)
沸点
86 °C · 86 °C(Press: 4-5 Torr)
比重(密度)
1 · 1,929 g/cm3
蒸気圧
1 mm · >1 mm Hg ( 20 °C)
屈折率
1.608 · 1.6080 (estimate)
闪点
100 °C · >100°C

化学的性質

化学的特性White to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (94%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzoic acid, 2-bromo-

Benzoic acid, 2-bromo-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryOral lethal-dose (rat) > 500 mg/kg; [RTECS] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See o-Chlorobenzoic acid.
Hazard Classes and CategoriesAcute Tox. 4 (80%)；Skin Irrit. 2 (98%)；Eye Irrit. 2 (100%)；STOT SE 3 (94%)

法規制情報

Regulatory Information · 2 件

Chemical: Benzoic acid, 2-bromo-

Benzoic acid, 2-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
rtecs
DG4448035
hs_code
29163900
risk_code
36/37/38-36-37/38-22
化審法
(3)-62

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 2-bromo-: ACTIVE
応用分野 · 3 件

用途有機合成原料。

使用2-Bromobenzoic acid was used in the synthesis of new zinc(II) 2-bromobenzoate complex compounds. It was used as the starting reagent in the synthesis of hemilabile benzimidazolyl phosphine ligands.

一般的な説明2-Bromobenzoic acid (2-BA) on condensation with aminoquinolines yields phenylquinolylamines. 2-BA is the common building block for synthesis of various nitrogen heterocycles.

調製方法

純化方法Crystallise the acid from *C6H6 or MeOH. The anilide has m 141o (from EtOH/H2O). [Beilstein 9 IV 1011.]

上流・下流製品情報

下流製品

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

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