5-Bromovaleric acid (HCID 16368)

名称と識別子

優先名称: 5-Bromovaleric acid
IUPAC: 5-bromopentanoic acid
現地名: 5-ブロモ-n-吉草酸
英語名: 5-Bromovaleric acid
分子式: C5H9BrO2
分子量: 181.03

名称と別名

5-Bromovaleric acid5-BROMOPENTANOIC ACID2067-33-6Pentanoic acid, 5-bromo-5-Bromo-n-valeric acidValeric acid, 5-bromo-MFCD000044145-bromo valeric acid5-bromoval eric acidValeric acid, 5-bromoEINECS 218-185-3UNII-Z7DY4J7HZR

名称をさらに表示

5-ブロモ-n-吉草酸5-ブロム吉草酸5-ブロモ吉草酸5-ブロモペンタン酸5ブロモ吉草酸5‐ブロモ吉草酸5-ブロモ吉草酸, 97%eric acid5-valeric5-BromovaL5-BROMOVALENC ACID5-bromoacetic acidRARECHEM AL BO 01815-BROMRVALERIC ACID5-bromo-pentanoicaci

.delta.-Bromovaleric acidZ7DY4J7HZR5-BROMOPENTANOICACIDSCHEMBL214058DTXSID2062163NSC-53507AKOS000120301PD192647

データベース識別子

CAS: 2067-33-6
PubChem CID: 16368
DTXSID: DTXSID2062163
UNII: Z7DY4J7HZR
EC Number: 218-185-3
Nikkaji: J22.500B

物性

構造計算による物性

XLogP: 1.4
極性表面積: 37.3 Å²
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: 4
重原子数: 8
形式電荷: 0
複雑度: 72.8

実験および物理化学的性質

Chemical ClassesOther Classes -> Organic Acids

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Vapor Pressure0.01 [mmHg]

Physical DescriptionWhite crystalline powder; [Alfa Aesar MSDS]

物理化学的性質

融点: 38 · 38-40 °C (lit.)
沸点: 142 · 142-145 °C (13 mmHg)
比重(密度): 1.421 · 1.4210 (rough estimate)
屈折率: 1.479 · 1.4790 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 95 %エタノール:可溶50mg/mL、透明、無色～微黄色 · 95%エタノール:可溶50mg/mL、透明、無色～微黄色
外見: 結晶または結晶性粉末
酸解離定数(Pka): 4 · 4+-.0.10(Predicted)
色: 黄色から薄茶色
水溶解度: エタノールに可溶。水に不溶。
BRN: 1745664 · 1745664
InChI: 1S/C5H9BrO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)
InChIKey: WNXNUPJZWYOKMW-UHFFFAOYSA-N
SMILES: OC(=O)CCCCBr
CAS データベース: 2067 · 2067-33-6(CAS DataBase Reference)
NISTの化学物質情報: 5 · Valeric acid, 5-bromo(2067-33-6)
EPAの化学物質情報: 5 · 5-Bromovaleric acid (2067-33-6)

化学的性質

化学的特性yellowish to light brown crystals or cryst. powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (15.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 59 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 09-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19312

5-Bromovaleric acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See 3-Bromopropionic acid.

Hazard Classes and CategoriesAcute Tox. 4 (15.3%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN3261
hs_code: 29159080
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: 8
packing_group: III
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

General Manufacturing InformationPentanoic acid, 5-bromo-: ACTIVE

応用分野 · 2 件

説明5-Bromovaleric acid is an important raw material for organic synthesis and a commonly used reagent for chemical reactions. It can be used in the synthesis of the natural mosquito egg-laying pheromone red-6-acetoxy-5-hexadecanolactone, alkylammonium amphoteric amino acid derivatives and water-soluble nanoplatelets.

使用5-Bromovaleric acid is used in the synthesis of inhibitors for aminoglycoside resistant bacteria. 5-Bromovaleric acid is also used in the preparation of sequence specific base pair mimics as topoisomerase IB inhibitors.