2-ブロモブタン二酸

Bromosuccinic acid

HCID 73557CAS 923-06-8

基本情報

標準SMILES: O=C(O)CC(Br)C(=O)O
InChIKey: QQWGVQWAEANRTK-UHFFFAOYSA-N
分子式: C4H5BrO4
平均分子量: 196.98 g/mol
単同位体質量: 195.93712074

概要

Bromosuccinic acid is a dicarboxylic acid that is succinic acid substituted at position 2 by a bromine atom. It is a 2-bromocarboxylic acid and a dicarboxylic acid. It is functionally related to a succinic acid. It is a conjugate acid of a bromosuccinate.

名称と識別子

優先名称: Bromosuccinic acid
IUPAC: 2-bromobutanedioic acid
現地名: 2-ブロモブタン二酸
英語名: Bromosuccinic acid
分子式: C4H5BrO4
分子量: 196.98

名称と別名

Bromosuccinic acid2-Bromosuccinic acid923-06-8Monobromosuccinic acidDL-bromosuccinic acidRS-bromosuccinic acid(+-)-bromosuccinic acidO3K54IBV7FCHEBI:73712NSC-2278722-bromobutanedioic acid;2-bromosuccinic acidRefChem:917613

名称をさらに表示

ブロモこはく酸2-ブロモブタン二酸2-ブロモこはく酸DL-ブロモこはく酸BromobutanedioicaicdMonobromosuccinicacidBromosuccinicacid,96%BroMosuccinic acid 98%

213-087-72-bromobutanedioic acidButanedioic acid, bromo-Bromobutanedioic acidSuccinic acid, bromo-MFCD00004213Bromosuccinic acid, 98%NSC 227872

データベース識別子

CAS: 923-06-8
PubChem CID: 73557
DTXSID: DTXSID70870797
ChEBI: CHEBI:73712
UNII: O3K54IBV7F
EC Number: 213-087-7
Nikkaji: J5.215I、J552E

物性

構造計算による物性

XLogP: 0.1
極性表面積: 74.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 9
形式電荷: 0
複雑度: 133

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Halogenated fatty acids [FA0109]

物理化学的性質

融点: 161 · 161-163 °C(lit.)
沸点: 255 ℃ · 255℃
比重(密度): 2.073 · 2.073
屈折率: 1.462 · 1.4620 (estimate)
闪点: 108 ℃ · 108℃
貯蔵温度: Refrigerator
溶解性: エーテルに不溶。
酸解離定数(Pka): 1 · pK1: 2.55;pK2: 4.41 (25°C)
外見: 個体
色: 白い
水溶解度: 120 g/L · 120g/L(15.5℃)
Merck: 14 · 14,1437
BRN: 1723556 · 1723556
InChI: InChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)
InChIKey: QQWGVQWAEANRTK-UHFFFAOYSA-N
SMILES: C(O)(=O)C(Br)CC(O)=O
CAS データベース: 923 · 923-06-8(CAS DataBase Reference)

化学的性質

化学的特性white to off-white crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
ridadr: 1759
hs_code: 29171990
risk_code: 36/38
hazard_code: Xi
safety_code: 26-36
hazard_class: 8
packing_group: III
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用Bromosuccinic acid is an important precursor in many chemicals used in the food, chemical and pharmaceutical fields. It is also used as a reagent to prepare L-Hydrazinosuccinic acid.