Acetic acid, 2-chloro-, phenylmethyl ester (HCID 8786)

名称と識別子

優先名称: Acetic acid, 2-chloro-, phenylmethyl ester
IUPAC: benzyl 2-chloroacetate
現地名: クロロ酢酸ベンジル
英語名: Benzyl 2-chloroacetate
分子式: C9H9ClO2
分子量: 184.62

名称と別名

Benzyl monochloracetateAcetic acid, chloro-, phenylmethyl esterMonochloroacetateChloroacetic acid, benzyl esterAcetic acid, 2-chloro-, phenylmethyl esterBenzyl-alpha-chloroacetatePHENYLMETHYL CHLOROACETATEAcetic acid, chloro-, benzyl esterAI3-18343NSC 8061phenylmethyl 2-chloroacetateEINECS 205-400-0

名称をさらに表示

クロロ酢酸ベンジル2-クロロ酢酸ベンジルAKOS B029322benzyl chloracetateBenzyl 2-chloroacetaBENZYL-(CHLORACETAT)benzylmonochloracetateBenzyl 2-chloroacetatevBenzyl chloroacetate 99%

BRN 2091502SOGXBRHOWDEKQB-UHFFFAOYSA-4-06-00-02264 (Beilstein Handbook Reference)RefChem:552133205-400-0InChI=1/C9H9ClO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2benzyl 2-chloroacetateBenzyl chloroacetate

データベース識別子

CAS: 140-18-1
PubChem CID: 8786
DTXSID: DTXSID8059689
UNII: B52EJ32AB5
EC Number: 205-400-0
Nikkaji: J54.189C

物性

構造計算による物性

XLogP: 2.6
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: 4
重原子数: 12
形式電荷: 0
複雑度: 141

実験および物理化学的性質

SpringerMaterials PropertiesOptical coefficient

物理化学的性質

沸点: 90 °C/1 · 90 °C/1 mmHg (lit.)
比重(密度): 1.215 g/mL · 1.215 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.525(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: clear liquid
比重: 1.215 · 1.215
色: 油
水溶解度: 不溶性
InChI: 1S/C9H9ClO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey: SOGXBRHOWDEKQB-UHFFFAOYSA-N
SMILES: ClCC(=O)OCc1ccccc1
CAS データベース: 140 · 140-18-1(CAS DataBase Reference)
EPAの化学物質情報: Acetic acid, chloro-, phenylmethyl ester (140-18-1)

化学的性質

化学的特性Benzyl 2-chloroacetate is a colorless, slightly viscous liquid. Insoluble in water, soluble in alcohol and oils. Sp.Gr = 1.22. Mild, Jasmin-type odor, floral-fruity, of considerable tenacity.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Acetic acid, chloro-, phenylmethyl ester

Status: Active Update: 03-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19644

Acetic acid, chloro-, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: AF8750000
毒性: LDLo ipr-mus: 500 mg/kg CBCCT* 8,99,56
hs_code: 29154000
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationAcetic acid, 2-chloro-, phenylmethyl ester: INACTIVE

応用分野 · 3 件

用途有機合成原料。

使用Benzyl chloroacetate may be used:in the synthesis of monoesters of phosphonoacetic acidin the synthesis of N-benzoyl-glycyl- hydroxyl acetic acid, ester substrate for carboxypeptidase Y catalyzed peptide synthesisas reagent in the total syntheses of the (±)-di-O-methyl ethers of the norlignans sequirin-A, agatharesinol, and hinokiresinol, and of (±)-tri-O-methyl sequirin-E

一般的な説明Benzyl chloroacetate is an ester. Could find usc in Jasmin, Lilac. Appleblossom fragrances, particularly for soap, where this ester has greater fixative effect than the Benzyl acetate. However, this ester must be absolutely acid-free to be permitted or recommended for use in any cosmetic product. The acid is highly corrosive. Older odor-descriptions of this ester seem to indicate that the product has not always been very pure.