CAS 89942-77-8 Methyl 3-hydroxy-2-nitrobenzoate (HCID 13659833)

基本情報

CAS: 89942-77-8
標準SMILES: COC(=O)c1cccc(O)c1[N+](=O)[O-]
InChIKey: FHCNMPYMCKHBTK-UHFFFAOYSA-N
分子式: C8H7NO5
平均分子量: 197.14 g/mol
単同位体質量: 197.03242232

名称と識別子

優先名称: Methyl 3-hydroxy-2-nitrobenzoate
IUPAC: methyl 3-hydroxy-2-nitrobenzoate
英語名: Methyl 3-hydroxy-2-nitrobenzoate
分子式: C8H7NO5
分子量: 197.14

名称と別名

METHYL 3-HYDROXY-2-NITROBENZOATE89942-77-8DTXSID90546028RefChem:355036DTXCID90496812810-595-6MFCD099519563-hydroxy-2-nitro-benzoic acid methyl estermethyl3-hydroxy-2-nitrobenzoateBenzoic acid, 3-hydroxy-2-nitro-, methyl esterSCHEMBL206164methyl 3-hydroxy -

名称をさらに表示

3-hydroxy-2-nitro-Benzoic acid methyl ester (6CI 7CI 9CI ACI)Benzoic acid, 3-hydroxy-2-nitro-, methyl ester (6CI, 7CI, 9CI, ACI)3-(Methoxycarbonyl)-2-nitrophenol, 2-Hydroxy-6-(methoxycarbonyl)nitrobenzene

3-hydroxy-2-nitrobenzoic acid methyl esterSCHEMBL30662861methyl 3-hydroxy -2-nitrobenzoateAKOS006314117CS-W003695SY005032DB-013422EN300-98787

データベース識別子

CAS: 89942-77-8
PubChem CID: 13659833
DTXSID: DTXSID90546028
EC Number: 810-595-6
Nikkaji: J1.485.308A

物性

構造計算による物性

XLogP: 1.9
極性表面積: 92.4 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 236

物理化学的性質

融点: 108 · 108-110℃
沸点: 310 · 310.0±22.0 °C(Predicted)
比重(密度): 1.432 · 1.432±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
酸解離定数(Pka): 6.38 · 6.38±0.10(Predicted)
色: Off white
InChI: InChI=1S/C8H7NO5/c1-14-8(11)5-3-2-4-6(10)7(5)9(12)13/h2-4,10H,1H3
InChIKey: FHCNMPYMCKHBTK-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(O)=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, 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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.