3-クロロピバリン酸

beta-Chloropivalic acid

HCID 83542

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基本情報

CAS: 13511-38-1
標準SMILES: CC(C)(CCl)C(=O)O
InChIKey: YBJGQSNSAWZZHL-UHFFFAOYSA-N
分子式: C5H9ClO2
平均分子量: 136.58 g/mol
単同位体質量: 136.0291072

名称と識別子

優先名称: beta-Chloropivalic acid
IUPAC: 3-chloro-2,2-dimethylpropanoic acid
現地名: 3-クロロピバリン酸
英語名: 3-Chloro-2,2-dimethylpropionic acid
分子式: C5H9ClO2
分子量: 136.58

名称と別名

13511-38-13-Chloro-2,2-dimethylpropanoic acid3-Chloro-2,2-dimethylpropionic acidChloropivalic acidbeta-Chloropivalic acidPropanoic acid, 3-chloro-2,2-dimethyl-Chlorotrimethylacetic acid.beta.-Chloropivalic acidPropionic acid, 3-chloro-2,2-dimethyl-NSC 89696H601192X41beta-Chloro-alpha,alpha-dimethylpropionic acid

名称をさらに表示

3-クロロピバリン酸3-クロロピバル酸3-クロロ-2,2-ジメチルプロピオン酸B-CHLOROPIVALIC ACID3-CHLOROPIVALIC ACID3-CHLOROPIVALIC ACID 99%3-Chloropivalic acid,99%3-Chloropivalic Acid >Chlorotrimethylacetic acidB-CHLOROTRIMETHYLACETIC ACID

EINECS 236-848-5NSC-896963-Chloro-2,2-dimethylpropaneoic acidDTXSID0065517CHLORO-2,2-DIMETHYLPROPANOIC ACID, 3-RefChem:567274DTXCID0034302Propionic acid, 3-chloro-2,2-dimethyl-(8CI)

データベース識別子

CAS: 13511-38-1
PubChem CID: 83542
DTXSID: DTXSID0065517
UNII: H601192X41
EC Number: 236-848-5
Nikkaji: J236.438G

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: 2
重原子数: 8
形式電荷: 0
複雑度: 98

物理化学的性質

融点: 41 · 41-43 °C(lit.)
沸点: 215 °C · 215 °C(lit.)
比重(密度): 1.1418 · 1.1418 (rough estimate)
屈折率: 1.4445 · 1.4445 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 4.12 · 4.12±0.10(Predicted)
外見: crystals
BRN: 1747015 · 1747015
InChI: InChI=1S/C5H9ClO2/c1-5(2,3-6)4(7)8/h3H2,1-2H3,(H,7,8)
InChIKey: YBJGQSNSAWZZHL-UHFFFAOYSA-N
SMILES: C(O)(=O)C(C)(C)CCl
CAS データベース: 13511 · 13511-38-1(CAS DataBase Reference)
EPAの化学物質情報: 3 · 3-Chloropivalic acid (13511-38-1)

化学的性質

化学的特性WHITE TO LIGHT YELLOW-BEIGE CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 42 reports by companies from 5 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.