4-Bromo-N-methyl-2-nitroaniline

HCID 258042

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 53484-26-7
標準SMILES: CNc1ccc(Br)cc1[N+](=O)[O-]
InChIKey: IFTUKVAJYOQKRS-UHFFFAOYSA-N
分子式: C7H7BrN2O2
平均分子量: 231.05 g/mol
単同位体質量: 229.96908956

名称と識別子

優先名称: 4-Bromo-N-methyl-2-nitroaniline
IUPAC: 4-bromo-N-methyl-2-nitroaniline
英語名: 4-bromo-N-methyl-2-nitroaniline
分子式: C7H7BrN2O2
分子量: 231.05

名称と別名

4-bromo-n-methyl-2-nitroanilineDTXSID50292998RefChem:520440DTXCID50244139811-962-353484-26-7MFCD00624242(4-Bromo-2-nitro-phenyl)-methyl-amineBenzenamine, 4-bromo-N-methyl-2-nitro-NSC86688SCHEMBL339294N-Methyl-4-bromo-2-nitroaniline

名称をさらに表示

4-bromo-2-nitro-N-methylSCHEMBL291080564-bromo-2-nitro-N-methyl-aniline4-bromo-N-methyl-2-nitro-aniline5-bromo-2-methylamino-nitrobenzene(4-bromo-2-nitrophenyl)methylamineDCA484264-Bromo-N-methyl-2-nitrobenzenamine

データベース識別子

CAS: 53484-26-7
PubChem CID: 258042
DTXSID: DTXSID50292998
EC Number: 811-962-3
Nikkaji: J748.111J

物性

構造計算による物性

XLogP: 3.1
極性表面積: 57.9 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: 1
重原子数: 12
形式電荷: 0
複雑度: 171

物理化学的性質

融点: 97.5 · 97.5-98 °C(Solv: ligroine (8032-32-4))
沸点: 316.1 · 316.1±32.0 °C(Predicted)
比重(密度): 1.687 · 1.687±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
酸解離定数(Pka): -1.68 · -1.68±0.25(Predicted)
InChI: InChI=1S/C7H7BrN2O2/c1-9-6-3-2-5(8)4-7(6)10(11)12/h2-4,9H,1H3
InChIKey: IFTUKVAJYOQKRS-UHFFFAOYSA-N
SMILES: C1(NC)=CC=C(Br)C=C1[N+]([O-])=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+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.