4-Chlorobenzhydrol (HCID 8401)

概要

P-Chlorobenzhydrol is a diarylmethane.

名称と識別子

優先名称: 4-Chlorobenzhydrol
IUPAC: (4-chlorophenyl)-phenylmethanol
現地名: 4-クロロベンズヒドロール
英語名: 4-Chlorobenzhydrol
分子式: C13H11ClO
分子量: 218.68

名称と別名

4-Chlorobenzhydrol119-56-2P-CHLOROBENZHYDROLChlorobenzhydrol(4-Chlorophenyl)phenylmethanolBenzhydrol, 4-chloro-Benzhydrol, p-chloro-4-Chlorobenzhydryl alcoholBenzenemethanol, 4-chloro-.alpha.-phenyl-ChlorbenzhydrolBenzenemethanol, 4-chloro-alpha-phenyl-V5V8VYQ65X

名称をさらに表示

4-クロロベンズヒドロールα-(4-クロロフェニル)ベンジルアルコール4-クロロベンゾヒドロールα-(p-クロロフェニル)ベンジルアルコールp-クロロベンゾヒドロールα-フェニル-4-クロロベンジルアルコール4-クロロベンズヒドリルアルコールフェニル(4-クロロフェニル)メタノール(4-クロロフェニル)フェニルメタノールp-クロロフェニルフェニルカルビノール(p-クロロフェニル)フェニルメタノールα-(4-クロロフェニル)ベンゼンメタノールp-クロロベンズヒドロールα-フェニル-4-クロロベンゼンメタノールα-フェニル4-クロロベンゼンメタノール4-クロロフェニルフェニルメタノール4-クロロベンズヒドロ-ル4-クロロベンズヒドロール塩化物ｐクロロベンゾヒドロル4-クロロジフェニルカルビノールCetirizine 4-Chlorobenzhydrol ImpurityAURORA KA-7061Meclizine USP RC AP-CHLORO BENZHYDROL4-Chlorobenzohydrolp-Chlorobenzohydrol

NSC 59990EINECS 204-333-4NSC-599904-CBHAI3-20881DTXSID50870472EC 204-333-44-CHLORO-.ALPHA.-PHENYLBENZENEMETHANOL

データベース識別子

CAS: 119-56-2
PubChem CID: 8401
DTXSID: DTXSID50870472
ChEMBL: CHEMBL2251568
ChEBI: CHEBI:35091
UNII: V5V8VYQ65X
EC Number: 204-333-4
Nikkaji: J23.092H

物性

構造計算による物性

XLogP: 3.3
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: 2
重原子数: 15
形式電荷: 0
複雑度: 181

物理化学的性質

融点: 58 · 58-60 °C (lit.)
沸点: 150 · 150-151°C 2,6mm
比重(密度): 1.1178 · 1.1178 (rough estimate)
屈折率: 1.526 · 1.5260 (estimate)
闪点: 150 · 150-151°C/2.6mm
貯蔵温度: 2 · 2-8°C
溶解性: 不溶性
外見: solid
酸解離定数(Pka): 13.34 · 13.34±0.20(Predicted)
色: ホワイトからオフホワイト
水溶解度: 不溶性
BRN: 2050235 · 2050235
InChI: 1S/C13H11ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H
InChIKey: AJYOOHCNOXWTKJ-UHFFFAOYSA-N
SMILES: OC(c1ccccc1)c2ccc(Cl)cc2
CAS データベース: 119 · 119-56-2(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzenemethanol, 4-chloro-«alpha»-phenyl-(119-56-2)
EPAの化学物質情報: 4 · Benzenemethanol, 4-chloro-.alpha.-phenyl- (119-56-2)

化学的性質

化学的特性white crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 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: 14-07-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/6984

Benzenemethanol, 4-chloro-.alpha.-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29062990
risk_code: 20/21/22-36/37/38
化審法: (9)-364
hazard_code: Xn
safety_code: 24/25-36-26
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzenemethanol, 4-chloro-.alpha.-phenyl-: INACTIVE

応用分野 · 2 件

用途有機合成原料。

使用4-Chlorobenzhydrol was used as internal standard to measure the N-demethyl antipyrine metabolite in urine by gas chromatography-mass spectrometry. It was also used in the identification of the antihistamine cetirizine as a relevant cross-reactant for the carbamazepine-specific enzyme-linked immunosorbent assay .

調製方法 · 1 件

製造方法Preparation of 4-Chlorobenzhydrol(4-CB):about 5.0g(0.023 mol) of 4-chloro benzophenone was dissolved in 15 mL of isopropyl alcohol (IPA) and heated to 50°C followed by the addition of 0.265g(0.007 mol) of sodium borohydride as a lot with the temperature maintained at 65°C for 2 h. The reaction mixture was distilled to expel isopropyl alcohol up to 90 %. The resulting solution was cooled and treated with dil HCl (5 mL of conc. HCl in 20 mL of water). Finally the reaction mass was extracted with 15 mL of toluene. The toluene extract was washed withwater to pH-7. The compound obtained in this step was taken to next step without isolation but aliquot sample was concentrated, isolated and checked for melting point (m.p. = 58-60°C).