4-Chloro-1-butanol (HCID 13569)

概要

4-chlorobutanol is a primary alcohol that is butan-1-ol substituted by a chloro group at position 4. It has a role as a metabolite. It is a primary alcohol and an organochlorine compound. It is functionally related to a butan-1-ol.

名称と識別子

優先名称: 4-Chloro-1-butanol
IUPAC: 4-chlorobutan-1-ol
現地名: 4-クロロ-1-ブタノール (テトラヒドロフラン含む)
英語名: 4-Chloro-1-butanol
分子式: C4H9ClO
分子量: 108.57

名称と別名

4-Chloro-1-butanol928-51-84-ChlorobutanolTetramethylene chlorohydrin1-BUTANOL, 4-CHLORO-42EI3I5AY0NSC-10810DTXSID2061301CHEBI:87310RefChem:98294DTXCID8048818213-175-5

名称をさらに表示

4-クロロ-1-ブタノール (テトラヒドロフラン含む)テトラメチレンクロロヒドリン4-クロロ-1-ブタノール4-クロロ-1-ブタノル4-クロロ-1-ブタノ-ル4-クロロブタノールテトラメチレンクロロヒドリン (テトラヒドロフラン含む) (テトラヒドロフラン含む)4‐クロロブタノール4-クロロブタン-1-オールoro-1-butanoL4-Chlorolbutanol4-Choro-1-bytanol4-chloro-1-butano4-CHLOROBUTANOL-14-ChIoro-1-butanoI

4-Chlorobutan-1-ol4-Chloro-1-butane-ol4-chloro-butan-1-ol4-Chlorbutan-1-olMFCD000029674-Chloro-1-butanol (Technical Grade)4-Chlorbutan-1-ol [German]1-chloro-4-butanol

データベース識別子

CAS: 928-51-8
PubChem CID: 13569
DTXSID: DTXSID2061301
ChEMBL: CHEMBL2260957
ChEBI: CHEBI:87310
UNII: 42EI3I5AY0
EC Number: 213-175-5
Nikkaji: J35.120B

物性

構造計算による物性

XLogP: 0.8
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 3
重原子数: 6
形式電荷: 0
複雑度: 23.5

実験および物理化学的性質

Chemical ClassesOther Classes -> Halogenated Alcohols

SpringerMaterials PropertiesSchoenflies notation

LogP0.85

Density1.088 @ 20°C

Vapor Pressure0.35 [mmHg]

Physical DescriptionClear colorless liquid; Contains <= 12% hydrochloric acid (CAS# 7647-01-0) and <= 3% tetrahydrofuran (CAS# 109-99-9); [Sigma-Aldrich MSDS]

物理化学的性質

沸点: 84 · 84-85 °C/16 mmHg (lit.)
比重(密度): 1.088 g/mL · 1.088 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.453(lit.)
闪点: 97 °F · 97 °F
貯蔵温度: 2 · 2-8°C
溶解性: メタノール、クロロホルム、ジメチルスルホキシドに可溶。
外見: 液体
酸解離定数(Pka): 15.01 · 15.01±0.10(Predicted)
色: 無色透明～薄黄色
BRN: 1731408 · 1731408
InChI: InChI=1S/C4H9ClO/c5-3-1-2-4-6/h6H,1-4H2
InChIKey: HXHGULXINZUGJX-UHFFFAOYSA-N
SMILES: C(O)CCCCl
CAS データベース: 928 · 928-51-8(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Chloro-1-butanol(928-51-8)
EPAの化学物質情報: 1 · 1-Butanol, 4-chloro- (928-51-8)

化学的性質

化学的特性CLEAR COLOURLESS LIQUID

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (91.7%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards Summary · 1 件

Causes muscle contraction or spasticity, ulceration or bleeding from the stomach, and other liver changes in oral lethal-dose studies of mice; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion; Targets the CNS, liver, and kidney; [Sigma-Aldrich MSDS] See 1-Chloro-2-propanol and 2-Chloro-1-propanol.

Hazard Classes and CategoriesFlam. Liq. 3 (91.7%)

安全と保護具

Protective Action Criteria (PAC) · 3 件

1.6 [mg/m3]

18 [mg/m3]

110 [mg/m3]

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

wgk: 3
tsca: TSCA listed
rtecs: EL1325000
ridadr: UN 2920 8/PG 2
hs_code: 29055910
risk_code: 10-22-36/37/38-20/21/22-34-40
化審法: (2)-2002
消防法: 危-4-2-III
hazard_code: Xn,C,F
hazard_note: Harmful
safety_code: 23-24/25-36/37/39-26-16-36/37
hazard_class: 3.2
packing_group: III
Hazard Classifications: Acute Tox. 4 OralCarc. 2Eye Irrit. 2Flam. Liq. 3Met. Corr. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing Information1-Butanol, 4-chloro-: ACTIVE

応用分野 · 2 件

使用4-Chloro-1-butanol is employed as an internal standard in the analysis of genotoxic impurities in active pharmaceutical ingredients by GC-MS technique.

一般的な説明4-Chloro-1-butanol, an alkylating agent, is one of the genotoxic impurity in active pharmaceutical ingredients. Reaction of 4-chloro-1-butanol and Reichardt′s dye has been monitored spectrophotometrically for the determination of genotoxic impurities in pharmaceuticals.

上流・下流製品情報

下流製品

1-(4-Morpholinobutyl)hydrazine 2-(3-クロロプロピル)-1,3-ジオキソラン 4-Chloro-butyraldehyde 4-アミノ-1-ブタノール 1-ブロモ-4-クロロブタン 1,3-dioxepan-2-one 1-(4-(Pyrrolidin-1-yl)butyl)hydrazine 4-[メチル(フェニル)アミノ]ブタン-1-オール 1-Piperazinebutanol(6CI,7CI,8CI,9CI)

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

補足説明

定義ChEBI: A primary alcohol that is butan-1-ol substituted by a chloro group at position 4.

4-クロロ-1-ブタノール (テトラヒドロフラン含む)

基本情報

概要