4-Chloromandelic acid (HCID 10299)

名称と識別子

優先名称: 4-Chloromandelic acid
IUPAC: 2-(4-chlorophenyl)-2-hydroxyacetic acid
現地名: 4-クロロマンデル酸
英語名: 4-Chloromandelic acid
分子式: C8H7ClO3
分子量: 186.59

名称と別名

4-CHLOROMANDELIC ACIDPara-chloromandelic acidBenzeneacetic acid, 4-chloro-.alpha.-hydroxy-DTXSID30883404Benzeneacetic acid, 4-chloro-alpha-hydroxy-EINECS 207-764-6DL-4-Chloromandelic acidAI3-166484-Chloro-.alpha.-hydroxybenzeneethanoic acidRefChem:98585DTXCID008935954-Chloro-alpha-hydroxybenzeneethanoic acid

名称をさらに表示

4-クロロマンデル酸4‐クロロマンデル酸4-クロロマンデル酸, PRACT.4-クロロマンデル酸, 98%p-クロロマンデル酸2-ヒドロキシ-2-(4-クロロフェニル)酢酸α-ヒドロキシ-4-クロロベンゼン酢酸ヒドロキシ(4-クロロフェニル)酢酸(4-クロロフェニル)ヒドロキシ酢酸4-クロロフェニルグリコール酸2-(4′-クロロフェニル)-2-ヒドロキシ酢酸2-(4-クロロフェニル)-2-ヒドロキシ酢酸4-クロロフェニルヒドロキシ酢酸ヒドロキシ4-クロロフェニル酢酸4-クロロ-α-ヒドロキシベンゼン酢酸TIMTEC-BB SBB0083254-Chloromandelic aciPARA-CHLOROMANDELICACID4-Chloromandelicacid,98%4-Chloromandelic acid,95%DL-P-CHLORO MANDELIC ACIDP-CHLORO-DL-MANDELIC ACID

207-764-6BWSFWXSSALIZAU-UHFFFAOYSA-N492-86-42-(4-chlorophenyl)-2-hydroxyacetic acidp-Chloromandelic acid4-Chloro-DL-mandelic acid7138-34-3(4-Chlorophenyl)(hydroxy)acetic acid

データベース識別子

CAS: 492-86-4、7138-34-3
PubChem CID: 10299
DTXSID: DTXSID30883404
ChEMBL: CHEMBL3247382
EC Number: 207-764-6、679-590-2
Nikkaji: J182.241A

物性

構造計算による物性

XLogP: 1.2
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 164

実験および物理化学的性質

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Collision Cross Section135.63 Å² [M-H]-

物理化学的性質

融点: 114 · 114-118 °C
沸点: 266.91 °C · 266.91°C (rough estimate)
比重(密度): 1.3245 · 1.3245 (rough estimate)
屈折率: 1.525 · 1.5250 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 3.14 · 3.14±0.10(Predicted)
外見: 結晶性粉末
色: 白色～淡黄色
BRN: 1567759 · 1567759
InChI: InChI=1S/C8H7ClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
InChIKey: BWSFWXSSALIZAU-UHFFFAOYSA-N
SMILES: C(C1C=CC(Cl)=CC=1)(O)C(=O)O
CAS データベース: 492 · 492-86-4(CAS DataBase Reference)
EPAの化学物質情報: 4 · Benzeneacetic acid, 4-chloro-.alpha.-hydroxy- (492-86-4)

化学的性質

化学的特性white crystalline powder

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

危険有害性情報

Hazard Classes and Categories · 2 件

Acute Tox. 4 (28.6%)

Skin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29181990
risk_code: 36/37/38-22
hazard_code: Xi
hazard_note: Irritant
safety_code: 22-24/25-36-26-37/39
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

General Manufacturing InformationBenzeneacetic acid, 4-chloro-.alpha.-hydroxy-: ACTIVE

応用分野 · 1 件

使用4-Chloromandelic acid has been used as a catalyst for Michael Addition of 2-(1-Ethylpropoxy)acetaldehyde to N-[(1Z)-2-Nitroethenyl]acetamide. As well, it has been used as a nucleation inhibitor for dutch resolution for diastereomers of racemic 3-methoxyphenylethylamine with chiral mandelic acid.