CAS 3277-04-1 Methyl 3,5-dimethyl-4-nitrobenzoate (HCID 22998442)

基本情報

CAS: 3277-04-1
標準SMILES: COC(=O)c1cc(C)c([N+](=O)[O-])c(C)c1
InChIKey: IQUHJQRBKOPNQC-UHFFFAOYSA-N
分子式: C10H11NO4
平均分子量: 209.2 g/mol
単同位体質量: 209.06880783

名称と識別子

優先名称: Methyl 3,5-dimethyl-4-nitrobenzoate
IUPAC: methyl 3,5-dimethyl-4-nitrobenzoate
英語名: Methyl 3,5-dimethyl-4-nitrobenzoate
分子式: C10H11NO4
分子量: 209.2

名称と別名

Methyl 3,5-dimethyl-4-nitrobenzoate3277-04-1RefChem:814679899-036-5MFCD23378859methyl 3,5-dimethyl-4-nitro-benzoateSCHEMBL6963428IQUHJQRBKOPNQC-UHFFFAOYSA-NMethyl3,5-dimethyl-4-nitrobenzoate4-Carbomethoxy-2,6-dimethylnitrobenzeneMethyl 3,5-dimethyl-4-nitrobenzoate, 95%Benzoic acid, 3,5-dimethyl-4-nitro-, methyl ester

データベース識別子

CAS: 3277-04-1
PubChem CID: 22998442
EC Number: 899-036-5
Nikkaji: J1.102.019D

物性

構造計算による物性

XLogP: 2.3
極性表面積: 72.1 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 249

物理化学的性質

沸点: 333.9 · 333.9±30.0 °C(Predicted)
比重(密度): 1.218 · 1.218±0.06 g/cm3(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.