Methyl 4-chloro-3,5-dinitrobenzoate

HCID 96161CAS 2552-45-6

基本情報

標準SMILES: COC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIKey: YJUFTUQWRBJBJN-UHFFFAOYSA-N
分子式: C8H5ClN2O6
平均分子量: 260.59 g/mol
単同位体質量: 259.9836136

名称と識別子

優先名称: Methyl 4-chloro-3,5-dinitrobenzoate
IUPAC: methyl 4-chloro-3,5-dinitrobenzoate
英語名: Methyl 4-chloro-3,5-dinitrobenzoate
分子式: C8H5ClN2O6
分子量: 260.59

名称と別名

Methyl 4-chloro-3,5-dinitrobenzoateRefChem:816330654-657-92552-45-6Benzoic acid, 4-chloro-3,5-dinitro-, methyl esterMethyl 4-chloro-3,5-dinitro-benzoateBenzoic acid,4-chloro-3,5-dinitro-, methyl esterNSC-569264-Chloro-3,5-dinitro-benzoic acid methyl esterNSC 56926NCIOpen2_002407SCHEMBL645817

名称をさらに表示

92U5UH86LKDTXSID10180221NSC56926Metyl 4-chloro-3,5-dinitrobenzoateAKOS001581866methyl-4-chloro-3,5-dinitro-benzoateFM67720CS-0361862

データベース識別子

CAS: 2552-45-6
PubChem CID: 96161
DTXSID: DTXSID10180221
UNII: 92U5UH86LK
EC Number: 654-657-9
Nikkaji: J379.535G

物性

構造計算による物性

XLogP: 2.8
極性表面積: 118 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 2
重原子数: 17
形式電荷: 0
複雑度: 314

物理化学的性質

融点: 106 · 106-107 °C(Solv: methanol (67-56-1))
沸点: 381.4 · 381.4±37.0 °C(Predicted)
比重(密度): 1.599 · 1.599±0.06 g/cm3(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.；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.