3-クロロ-4-ヒドロキシ安息香酸メチル

Methyl 3-chloro-4-hydroxybenzoate

HCID 77580CAS 3964-57-6

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1ccc(O)c(Cl)c1
InChIKey: ZSBIMTDWIGWJPW-UHFFFAOYSA-N
分子式: C8H7ClO3
平均分子量: 186.59 g/mol
単同位体質量: 186.00837176

名称と識別子

優先名称: Methyl 3-chloro-4-hydroxybenzoate
IUPAC: methyl 3-chloro-4-hydroxybenzoate
現地名: 3-クロロ-4-ヒドロキシ安息香酸メチル
英語名: Methyl 3-chloro-4-hydroxybenzoate
分子式: C8H7ClO3
分子量: 186.59

名称と別名

Methyl 3-chloro-4-hydroxybenzoate3964-57-6Benzoic acid, 3-chloro-4-hydroxy-, methyl esterDTXSID90192746EINECS 223-573-0NSC 210795RefChem:157464DTXCID30115237223-573-0ZSBIMTDWIGWJPW-UHFFFAOYSA-N3-Chloro-4-hydroxybenzoic acid methyl esterMFCD00016418

名称をさらに表示

3-クロロ-4-ヒドロキシ安息香酸メチルメチル 3-クロロ-4-ヒドロキシベンゾアートRARECHEM AL BF 0232Methyl 3-chloro-4-hydroxybenzoatMETHYL-4-HYDROXY-3-CHLOROBENZOATE3-chloro-4-hydroxy-2-methylbenzoateMethyl 3-chloro-4-hydroxybenzoate-98%4-HYDROXY-3-CHLOROBENZOIC ACID METHYL ESTER4-HYDROXY-3-CHLOROBENZOIC ACID METHYL ESTER 97%

Methyl 3-chloro-4-hydroxy benzoatemethyl 3-chloro-4-hydroxy-benzoateAKOS007930285NSC-210795AC-71753-Chloro-4-hydroxy-benzoic acid methyl esterMETHYL3-CHLORO-4-HYDROXYBENZOATENSC210795

データベース識別子

CAS: 3964-57-6
PubChem CID: 77580
DTXSID: DTXSID90192746
UNII: X596AV9FDN
EC Number: 223-573-0
Nikkaji: J195.946H

物性

構造計算による物性

XLogP: 2.3
極性表面積: 46.5 Å²
水素結合供与体数: 1
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: 172

物理化学的性質

融点: 108 · 108-110°C
沸点: 284.9 · 284.9±20.0 °C(Predicted)
比重(密度): 1.354 · 1.354±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 6.89 · 6.89±0.18(Predicted)
BRN: 2641291 · 2641291
InChI: InChI=1S/C8H7ClO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3
InChIKey: ZSBIMTDWIGWJPW-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(O)C(Cl)=C1
CAS データベース: 3964 · 3964-57-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (14.3%): 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (14.3%)

安全データ

safety_code: 22-24/25

化学と産業

応用分野

使用Methyl 3-Chloro-4-hydroxybenzoate is a reagent in the preparation of alkylidene hydrazides as human glucagon receptor antagonists for the treatment of hyperglycemia and diabetes.