3,5-ジクロロ安息香酸メチル

Methyl 3,5-dichlorobenzoate

HCID 76192

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基本情報

CAS: 2905-67-1
標準SMILES: COC(=O)c1cc(Cl)cc(Cl)c1
InChIKey: BTEVDFJXGLQUDS-UHFFFAOYSA-N
分子式: C8H6Cl2O2
平均分子量: 205.03 g/mol
単同位体質量: 203.9744848

名称と識別子

優先名称: Methyl 3,5-dichlorobenzoate
IUPAC: methyl 3,5-dichlorobenzoate
現地名: 3,5-ジクロロ安息香酸メチル
英語名: 3,5-DICHLOROBENZOIC ACID METHYL ESTER
分子式: C8H6Cl2O2
分子量: 205.04

名称と別名

Methyl 3,5-dichlorobenzoate2905-67-1Benzoic acid, 3,5-dichloro-, methyl esterDTXSID70421464GIM06EE3PDTXCID5022146RefChem:814670668-637-2InChI=1/C8H6Cl2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3,5-DICHLOROBENZOIC ACID METHYL ESTERMFCD00032710Methyl-3,5-dichlorobenzoate

名称をさらに表示

3,5-ジクロロ安息香酸メチル3,5‐ジクロロ安息香酸メチル3,5-ジクロロ安息香酸メチル標準品METHYL-3,5-DICHLOROBENZOATE (100 ΜG/ML IN MEOH)METHYL-3,5-DICHLOROBENZOATE (1.0 MG/ML IN MEOH)3,5-ジクロロ安息香酸メチル, 98%メチル 3,5-ジクロロベンゾアートRARECHEM AL BF 0057Methylparaben Impurity 22Methyl 3,5-dichlorobenzoate 98%Methyl 3,5-dichlorobenzoate , Tech.Methyl 3,5- Dichlorobenzoate StandardMethyl-3,5-dichlorobenzoate@100 μg/mL in MeOH

Methyl3,5-dichlorobenzoateBUTTPARK 45\07-94Maybridge1_004559UNII-4GIM06EE3PSCHEMBL588343SCHEMBL1816269SCHEMBL6965570SCHEMBL9566147

データベース識別子

CAS: 2905-67-1
PubChem CID: 76192
DTXSID: DTXSID7042146
ChEMBL: CHEMBL3184246
UNII: 4GIM06EE3P
EC Number: 668-637-2
Nikkaji: J45.880E

物性

構造計算による物性

XLogP: 3.4
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 162

物理化学的性質

融点: 56 °C · 56 °C
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Chloroform (Slightly), DMSO (Slightly, Sonicated)
外見: Solid
色: White to Off-White
InChIKey: BTEVDFJXGLQUDS-UHFFFAOYSA-N
CAS データベース: 2905 · 2905-67-1(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (88.9%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (11.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (11.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 45 reports by companies from 2 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.