Pentyl chloroformate (HCID 69489)

名称と識別子

優先名称: Pentyl chloroformate
IUPAC: pentyl carbonochloridate
現地名: クロロぎ酸アミル
英語名: Pentyl chloroformate
分子式: C6H11ClO2
分子量: 150.6

名称と別名

Pentyl chloroformateCarbonochloridic acid, pentyl esterNSC 7913EINECS 211-336-4DTXSID0060933RefChem:171512DTXCID5044108211-336-4XHRRYUDVWPPWIP-UHFFFAOYSA-N638-41-5Amyl chloroformatepentyl carbonochloridate

名称をさらに表示

クロロぎ酸アミルカルボノクロリド酸ペンチルアミル=クロロホルマートクロロぎ酸ペンチルペンチル=クロロホルマートクロロ蟻酸アミルクロロ蟻酸ペンチルoridocarbonaten-Amyl chloroformateN-Pentilcloroformiaton-Pentyl ChlorformateAmyl Chloroformate >Pentyl chloridocarbonate

Chloroformic acid amyl estern-pentyl chloroformateChloroformic Acid n-Amyl EsterFormic acid, chloro-, pentyl esterChloroformic Acid Pentyl Estercarbonochloridic acid pentyl esterMFCD00058933UF9VZ2UV69

データベース識別子

CAS: 638-41-5
PubChem CID: 69489
DTXSID: DTXSID0060933
UNII: UF9VZ2UV69
EC Number: 211-336-4
Nikkaji: J122.123J

物性

構造計算による物性

XLogP: 3
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 5
重原子数: 9
形式電荷: 0
複雑度: 83.1

実験および物理化学的性質

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physical DescriptionLiquid

物理化学的性質

沸点: 161 °C · 161 °C
比重(密度): 1 · 1,04 g/cm3
屈折率: 1.4181 · 1.4181
闪点: 53 °C · 53 °C
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: クロロホルム、酢酸エチル
外見: 油
色: 無色
水溶解度: 1.213 g/L · 1.213g/L at 25℃
InChI: InChI=1S/C6H11ClO2/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3
InChIKey: XHRRYUDVWPPWIP-UHFFFAOYSA-N
SMILES: C(Cl)(OCCCCC)=O
LogP: 3.03 · 3.03
CAS データベース: 638 · 638-41-5(CAS DataBase Reference)
NISTの化学物質情報: Carbonochloridic acid, pentyl ester(638-41-5)
EPAの化学物質情報: Carbonochloridic acid, pentyl ester (638-41-5)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P234, P240, P241, P242, P243, P260, P264, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P320, P321, P330, P363, P370+P378, P390, P403+P233, P403+P235, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 86 reports by companies from 7 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

Carbonochloridic acid, pentyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Carbonochloridic acid, pentyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 01-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19499

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

安全データ

tsca: TSCA listed
ridadr: 3277
hs_code: 29159000
risk_code: 10-23-34
消防法: 危-4-2-III
hazard_code: C
safety_code: 26-36-45-36/37/39
hazard_class: 6.1, 3, 8

化学と産業

用途と製造

U.S. Production2023: 254,761 lb

Consumer UsesIntermediate

Industry UsesIntermediate

General Manufacturing Information · 2 件

All Other Chemical Product and Preparation Manufacturing

Carbonochloridic acid, pentyl ester: ACTIVE

応用分野 · 1 件

使用n-Pentyl Chloroformate is a chemical reagent used in the synthesis of intermediates for Capecitabine (C175650), an antineoplastic agent. As well as used for the synthesis of other pharmaceuticals such as dabigatran etexilate (D100150), a direct thrombin inhibitor.