CAS 82477-67-6 3-Chloro-5-methoxybenzoic acid (HCID 12909341)

基本情報

CAS: 82477-67-6
標準SMILES: COc1cc(Cl)cc(C(=O)O)c1
InChIKey: RRVHCVOVXPMKGF-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: 3-Chloro-5-methoxybenzoic acid
IUPAC: 3-chloro-5-methoxybenzoic acid
現地名: 3-クロロ-5-メトキシ安息香酸
英語名: 3-Chloro-5-methoxy-benzoic acid
分子式: C8H7ClO3
分子量: 186.59

名称と別名

3-chloro-5-methoxybenzoic acid82477-67-6DTXSID00512714RefChem:278412DTXCID10463521627-313-03-CHLORO-5-METHOXY-BENZOIC ACIDMFCD013179943-chloro-5-methoxybenzoicacidCS-WAA0107CL8083AKOS005257242

名称をさらに表示

3-クロロ-5-メトキシ安息香酸3-クロロ-5-メトキシ安息香酸, 98%Benzoicacid,3-chloro-5-Methoxy3-Chloro-5-methoxybenzoic acid 97%3-Chloro-5-methoxy-benzoic acid≥ 97% (GC)3-Carboxy-5-chloroanisole, 5-Chloro-m-anisic acid

CS-W0168833-Chloro-5-methoxybenzoic acid, 97%AB08610FS-2600SY029829EN300-206452Z1255488484Benzoic acid, 3-chloro-5-methoxy-

データベース識別子

CAS: 82477-67-6
PubChem CID: 12909341
DTXSID: DTXSID00512714
EC Number: 627-313-0

物性

構造計算による物性

XLogP: 2.8
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: 172 · 172-176 °C
沸点: 323.1 · 323.1±22.0 °C(Predicted)
比重(密度): 1.352 · 1.352±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: powder
酸解離定数(Pka): 3.71 · 3.71±0.10(Predicted)
色: Off white (hint of dark cream & peach)
InChI: 1S/C8H7ClO3/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4H,1H3,(H,10,11)
InChIKey: RRVHCVOVXPMKGF-UHFFFAOYSA-N
SMILES: COc1cc(Cl)cc(c1)C(O)=O

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

H301 (89.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 47 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

Hazard Classes and CategoriesAcute Tox. 3 (89.4%)

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29163990
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-36/37
hazard_class: 6.1
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects