5-クロロ-2-メチル安息香酸

5-Chloro-2-methylbenzoic acid

HCID 82009CAS 7499-06-1

基本情報

標準SMILES: Cc1ccc(Cl)cc1C(=O)O
InChIKey: CSAPESWNZDOAFU-UHFFFAOYSA-N
分子式: C8H7ClO2
平均分子量: 170.59 g/mol
単同位体質量: 170.01345714

概要

5-chloro-2-methylbenzoic acid is a member of the class of chlorobenzoic acids that is benzoic acid in which the ring hydrogens at positions 2 and 5 are replaced by methyl and chloro groups, respectively. It is a chlorobenzoic acid, a member of toluenes and a member of monochlorobenzenes.

名称と識別子

優先名称: 5-Chloro-2-methylbenzoic acid
IUPAC: 5-chloro-2-methylbenzoic acid
現地名: 5-クロロ-2-メチル安息香酸
英語名: 5-Chloro-2-methylbenzoic acid
分子式: C8H7ClO2
分子量: 170.59

名称と別名

5-Chloro-2-methylbenzoic acid2-methyl-5-chlorobenzoic acidBenzoic acid, 5-chloro-2-methyl-5-Chloro-2-Methyl-Benzoic Acido-Toluic acid, 5-chloro-CHEBI:166854DTXSID70225945NSC 407520RefChem:102321DTXCID00148436627-760-17499-06-1

名称をさらに表示

5-クロロ-2-メチル安息香酸5-クロロ-o-トルイル酸5-クロロ-2-メチル安息香酸, 98%RARECHEM AL BO 04715-Chloro-2-methylbenzoic5-Chloro-2-methylbenzoic Acid >4-(CHLOROMETHYL)BENZOIC ACID 99+%5-Chloro-o-toluic acid, 2-Carboxy-4-chlorotoluene

5-Chloro-o-toluic acidMFCD000458425-chloro-2-methyl benzoic acid3-CHLORO-6-METHYLBENZOIC ACIDAKOS005256571NSC-407520C2509Z1203161815

データベース識別子

CAS: 7499-06-1
PubChem CID: 82009
DTXSID: DTXSID70225945
ChEBI: CHEBI:166854
UNII: 78HDL38URQ
EC Number: 627-760-1
Nikkaji: J1.240.922B

物性

構造計算による物性

XLogP: 2.4
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: 168 · 168-173 °C
沸点: 293.5 · 293.5±20.0 °C(Predicted)
比重(密度): 1.31 · 1.310±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 3.5 · 3.50±0.25(Predicted)
色: White to Light yellow to Light orange
InChI: InChI=1S/C8H7ClO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: CSAPESWNZDOAFU-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Cl)=CC=C1C
CAS データベース: 7499 · 7499-06-1(CAS DataBase Reference)

化学的性質

化学的特性White powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (93%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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 6 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

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Cease Manufacture Update: 07-09-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17881

Hazard Classes and CategoriesAcute Tox. 4 (93%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38-41-37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 5-chloro-2-methyl-: ACTIVE

上流・下流製品情報

上流原料

o-トルイル酸酢酸よう素クロリド硫酸水素オルト過ヨウ素酸

下流製品

3-クロロ-2-メチル安息香酸 5-クロロ-2-メチル安息香酸エチル 5-chloro-2-methylbenzoyl chloride 1(3H)-Isobenzofuranone, 4-amino-6-chloro-

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