2-クロロ-6-メチル安息香酸

2-Chloro-6-methylbenzoic acid

HCID 88870

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基本情報

CAS: 21327-86-6
標準SMILES: Cc1cccc(Cl)c1C(=O)O
InChIKey: CEFMMQYDPGCYMG-UHFFFAOYSA-N
分子式: C8H7ClO2
平均分子量: 170.59 g/mol
単同位体質量: 170.0134572

名称と識別子

優先名称: 2-Chloro-6-methylbenzoic acid
IUPAC: 2-chloro-6-methylbenzoic acid
現地名: 2-クロロ-6-メチル安息香酸
英語名: 2-Chloro-6-methylbenzoic acid
分子式: C8H7ClO2
分子量: 170.59

名称と別名

2-Chloro-6-methylbenzoic acidRefChem:469698674-036-621327-86-66-Chloro-o-toluic acid2-chloro-6-methyl-benzoic acidMFCD00045799Benzoic acid, 2-chloro-6-methyl-o-Toluic acid, 6-chloro-2-Chloro-6-methylbenzoicacid6-chloro-2-methylbenzoic acid2-chloro-6methylbenzoic acid

名称をさらに表示

2-クロロ-6-メチル安息香酸6-クロロ-o-トルイル酸2-クロロ-6-メチル安息香酸, 97%RARECHEM AL BO 00246-chloro-o-toluicaci6-chloro-o-toluicacid2-Chloro-6-methylbenzoicaci6-chloro-4-methyl-benzoicaciBenzoicacid,2-chloro-6-methyl2-Chloro-6-methylbenzoic acid-97%2-Chloro-6-methylbenzoic Acid >

2chloro-6-methylbenzoic acidSB35389SY012233C2776EN300-116590Benzoic acid, 6-chloro-4-methyl-A4599AM20060268

データベース識別子

CAS: 21327-86-6
PubChem CID: 88870
DTXSID: DTXSID40175600
EC Number: 674-036-6
Nikkaji: J508.341I

物性

構造計算による物性

XLogP: 2.3
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 158

物理化学的性質

融点: 103 · 103-105°C
沸点: 289.9 · 289.9±20.0 °C(Predicted)
比重(密度): 1.31 · 1.310±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: slightly sol. in Methanol
外見: powder to crystal
酸解離定数(Pka): 2.63 · 2.63±0.31(Predicted)
色: White to Light yellow to Light red
BRN: 2614092 · 2614092
InChI: 1S/C8H7ClO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: CEFMMQYDPGCYMG-UHFFFAOYSA-N
SMILES: Cc1cccc(Cl)c1C(O)=O
CAS データベース: 21327 · 21327-86-6(CAS DataBase Reference)

化学的性質

化学的特性light yellow powder

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (81.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (18.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (81.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (18.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (14.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.