5-Chlorovaleric acid (HCID 14244)

概要

5-chloropentanoic acid is an organochlorine compound comprising pentanoic acid with a 5-chloro substituent.

名称と識別子

優先名称: 5-Chlorovaleric acid
IUPAC: 5-chloropentanoic acid
現地名: 5-クロロ吉草酸
英語名: 5-Chlorovaleric acid
分子式: C5H9ClO2
分子量: 136.58

名称と別名

5-Chlorovaleric acid1119-46-65-CHLOROPENTANOIC ACIDPentanoic acid, 5-chloro-5-Chloro-n-valeric acidomega-chlorovaleric acid5-chloro-pentanoic acidomega-chloropentanoic acid5-chloro-valeric acid3PGL46Y9GQ.DELTA.-CHLOROVALERIC ACID.DELTA.-CHLOROPENTANOIC ACID

名称をさらに表示

5-クロロ吉草酸5-クロロペンタン酸5-CVAITGB5AChRα3-AB-CHMFUPPYCA5-Chlorovalericethyl 5-benzyl-45-CHLOROPENTANOICα-Ergocryptine-d3

EINECS 214-279-3.OMEGA.-MONOCHLOROVALERIC ACIDCHEBI:60701DTXSID60149767delta-chlorovaleric acidRefChem:535033DTXCID7072258DELTA-CHLOROPENTANOIC ACID

データベース識別子

CAS: 1119-46-6
PubChem CID: 14244
DTXSID: DTXSID60149767
ChEBI: CHEBI:60701
UNII: 3PGL46Y9GQ
EC Number: 214-279-3
Nikkaji: J125.373E

物性

構造計算による物性

XLogP: 1.2
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

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

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

物理化学的性質

融点: 18 °C · 18 °C (lit.)
沸点: 136 °C · 136 °C / 14mmHg
比重(密度): 1.17 g/mL · 1.170 g/mL at 20 °C (lit.)
屈折率: 20 · n20/D 1.454(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム、DMSO、酢酸エチル
外見: 油
酸解離定数(Pka): 4 · 4+-.0.10(Predicted)
色: 無色透明
比重: 1.17 · 1.17
PH: 2.5 · 2.5 (100g/l, H2O, 20℃)(as an emulsion)
BRN: 1745183 · 1745183
InChI: 1S/C5H9ClO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)
InChIKey: YSXDKDWNIPOSMF-UHFFFAOYSA-N
SMILES: OC(=O)CCCCCl
CAS データベース: 1119 · 1119-46-6(CAS DataBase Reference)
NISTの化学物質情報: 5 · 5-Chlorovaleric acid(1119-46-6)

化学的性質

化学的特性Colorless or light color clear liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (91.1%): 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 45 reports by companies from 6 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

REACH registered substance: 5-chlorovaleric acid (EC: 214-279-3)

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

Hazard Classes and CategoriesSkin Irrit. 2 (91.1%)

安全データ

F: 8
wgk: 3
ridadr: 3265
hs_code: 29159080
risk_code: 36/37/38
化審法: (2)-1180
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野

用途有機合成原料。

使用5-Chlorovaleric acid was used to derivatize L-hydroxyproline for the synthesis of haptens HP1 and HP2. These haptens were used in the preparation of antibodies against L-hydroxyproline.